[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane

C249H365Cl6F3N20O57S8 — CID 158485671

IUPAC[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane
SMILESCCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(Cl)c(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1F)C(C)C.CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(F)c(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1F)C(C)C.CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c(Cl)c1)C(C)C.CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1OC)C(C)C.S.S.S.S.S.S.S.S
InChIInChI=1S/C63H90ClN5O15.C62H86Cl2FN5O14.C62H87Cl2N5O14.C62H86ClF2N5O14.8H2S/c1-12-41(13-2)48(71)23-17-15-14-16-21-44(70)33-45(37(3)4)59(75)68-46(22-19-27-66-60(65)76)49(72)31-42-25-26-43(32-50(42)79-9)67-61(77)83-54-34-55(73)69(8)47-29-40(30-51(80-10)57(47)64)28-38(5)20-18-24-53(81-11)63(78)35-52(82-56(74)36-63)39(6)58-62(54,7)84-58;1-11-39(12-2)48(72)22-16-14-13-15-20-41(71)30-42(35(3)4)58(76)68-45(21-18-24-67-59(66)77)49(73)29-40-28-43(63)46(31-44(40)65)69-60(78)83-53-32-54(74)70(8)47-26-38(27-50(80-9)56(47)64)25-36(5)19-17-23-52(81-10)62(79)33-51(82-55(75)34-62)37(6)57-61(53,7)84-57;1-11-41(12-2)48(71)22-16-14-13-15-20-42(70)32-43(36(3)4)58(75)67-46(21-18-26-66-59(65)76)49(72)30-39-24-25-45(44(63)28-39)68-60(77)82-53-33-54(73)69(8)47-29-40(31-50(79-9)56(47)64)27-37(5)19-17-23-52(80-10)62(78)34-51(81-55(74)35-62)38(6)57-61(53,7)83-57;1-11-39(12-2)48(72)22-16-14-13-15-20-41(71)30-42(35(3)4)58(76)68-45(21-18-24-67-59(66)77)49(73)29-40-28-44(65)46(31-43(40)64)69-60(78)83-53-32-54(74)70(8)47-26-38(27-50(80-9)56(47)63)25-36(5)19-17-23-52(81-10)62(79)33-51(82-55(75)34-62)37(6)57-61(53,7)84-57;;;;;;;;/h18,20,24-26,29-30,32,37,39,41,45-46,52-54,58,78H,12-17,19,21-23,27-28,31,33-36H2,1-11H3,(H,67,77)(H,68,75)(H3,65,66,76);17,19,23,26-28,31,35,37,39,42,45,51-53,57,79H,11-16,18,20-22,24-25,29-30,32-34H2,1-10H3,(H,68,76)(H,69,78)(H3,66,67,77);17,19,23-25,28-29,31,36,38,41,43,46,51-53,57,78H,11-16,18,20-22,26-27,30,32-35H2,1-10H3,(H,67,75)(H,68,77)(H3,65,66,76);17,19,23,26-28,31,35,37,39,42,45,51-53,57,79H,11-16,18,20-22,24-25,29-30,32-34H2,1-10H3,(H,68,76)(H,69,78)(H3,66,67,77);8*1H2/b24-18+,38-20+;23-17+,36-19+;23-17+,37-19+;23-17+,36-19+;;;;;;;;/t39-,45+,46+,52+,53-,54+,58+,62+,63-;37-,42+,45+,51+,52-,53+,57+,61+,62-;38-,43+,46+,51+,52-,53+,57+,61+,62-;37-,42+,45+,51+,52-,53+,57+,61+,62-;;;;;;;;/m1111......../s1
InChIKeyHIBKXNNHGIFAPO-PNTRDROXSA-N
MW5076.99 g/mol
LogP39.61
Rot. Bonds105

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane (PubChem CID 158485671) has the molecular formula C249H365Cl6F3N20O57S8 and a molecular weight of 5076.99 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane.

Molecular Properties

Compound Name[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane
PubChem CID158485671
Molecular FormulaC249H365Cl6F3N20O57S8
Molecular Weight5076.99 g/mol
Exact Mass5070.21
IUPAC Name[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane
SMILESCCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(Cl)c(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1F)C(C)C.CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(F)c(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1F)C(C)C.CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c(Cl)c1)C(C)C.CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1OC)C(C)C.S.S.S.S.S.S.S.S
InChIInChI=1S/C63H90ClN5O15.C62H86Cl2FN5O14.C62H87Cl2N5O14.C62H86ClF2N5O14.8H2S/c1-12-41(13-2)48(71)23-17-15-14-16-21-44(70)33-45(37(3)4)59(75)68-46(22-19-27-66-60(65)76)49(72)31-42-25-26-43(32-50(42)79-9)67-61(77)83-54-34-55(73)69(8)47-29-40(30-51(80-10)57(47)64)28-38(5)20-18-24-53(81-11)63(78)35-52(82-56(74)36-63)39(6)58-62(54,7)84-58;1-11-39(12-2)48(72)22-16-14-13-15-20-41(71)30-42(35(3)4)58(76)68-45(21-18-24-67-59(66)77)49(73)29-40-28-43(63)46(31-44(40)65)69-60(78)83-53-32-54(74)70(8)47-26-38(27-50(80-9)56(47)64)25-36(5)19-17-23-52(81-10)62(79)33-51(82-55(75)34-62)37(6)57-61(53,7)84-57;1-11-41(12-2)48(71)22-16-14-13-15-20-42(70)32-43(36(3)4)58(75)67-46(21-18-26-66-59(65)76)49(72)30-39-24-25-45(44(63)28-39)68-60(77)82-53-33-54(73)69(8)47-29-40(31-50(79-9)56(47)64)27-37(5)19-17-23-52(80-10)62(78)34-51(81-55(74)35-62)38(6)57-61(53,7)83-57;1-11-39(12-2)48(72)22-16-14-13-15-20-41(71)30-42(35(3)4)58(76)68-45(21-18-24-67-59(66)77)49(73)29-40-28-44(65)46(31-43(40)64)69-60(78)83-53-32-54(74)70(8)47-26-38(27-50(80-9)56(47)63)25-36(5)19-17-23-52(81-10)62(79)33-51(82-55(75)34-62)37(6)57-61(53,7)84-57;;;;;;;;/h18,20,24-26,29-30,32,37,39,41,45-46,52-54,58,78H,12-17,19,21-23,27-28,31,33-36H2,1-11H3,(H,67,77)(H,68,75)(H3,65,66,76);17,19,23,26-28,31,35,37,39,42,45,51-53,57,79H,11-16,18,20-22,24-25,29-30,32-34H2,1-10H3,(H,68,76)(H,69,78)(H3,66,67,77);17,19,23-25,28-29,31,36,38,41,43,46,51-53,57,78H,11-16,18,20-22,26-27,30,32-35H2,1-10H3,(H,67,75)(H,68,77)(H3,65,66,76);17,19,23,26-28,31,35,37,39,42,45,51-53,57,79H,11-16,18,20-22,24-25,29-30,32-34H2,1-10H3,(H,68,76)(H,69,78)(H3,66,67,77);8*1H2/b24-18+,38-20+;23-17+,36-19+;23-17+,37-19+;23-17+,36-19+;;;;;;;;/t39-,45+,46+,52+,53-,54+,58+,62+,63-;37-,42+,45+,51+,52-,53+,57+,61+,62-;38-,43+,46+,51+,52-,53+,57+,61+,62-;37-,42+,45+,51+,52-,53+,57+,61+,62-;;;;;;;;/m1111......../s1
InChIKeyHIBKXNNHGIFAPO-PNTRDROXSA-N
XLogP39.61
TPSA1095.59 Ų
H-Bond Donors20
H-Bond Acceptors57
Rotatable Bonds105
Heavy Atoms343
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005076.99
LogP ≤ 539.61
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1057

Analyze [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane with MolForge

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Related Compounds

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-methoxyphenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-3-methoxyphenyl]carbamate
CID 157113337
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate
CID 158995207
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]-2-fluorophenyl]carbamate
CID 158423910
[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2,5-difluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-fluorophenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate;[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-10-methyl-7-oxoundecan-2-yl] 2-(bromomethyl)prop-2-enoate
CID 162091924
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-3-[[(2S)-13-bromo-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridecanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-fluorophenyl]carbamate
CID 158700606
[(9S)-9-[[(3S)-1-[3-bromo-4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 2-ethylbutanoate
CID 158095308
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-(trifluoromethyl)benzoyl]-methylamino]propanoate
CID 161238706
[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-3-methoxyphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-ethylbutanoate
CID 160677233
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-cyclobutyl-4,11-dioxo-2-propan-2-ylundecanoyl]amino]-2-oxohexyl]-2,5-difluorobenzoyl]-methylamino]propanoate
CID 160573100
[(8S)-8-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(bromomethyl)prop-2-enoate
CID 157189282
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-3-[[(2S)-12-(bromomethyl)-4,11-dioxo-2-propan-2-yltridec-12-enoyl]amino]-6-(carbamoylamino)-2-oxohexyl]-2-(trifluoromethyl)phenyl]carbamate
CID 159911806
[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-2-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate;[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-methylphenyl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate;[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]phenyl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate;[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[4-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]-3-(trifluoromethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 162110714

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane?
The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane (CID 158485671) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane.
What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane?
The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane is CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(Cl)c(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1F)C(C)C.CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1cc(F)c(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1F)C(C)C.CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)c(Cl)c1)C(C)C.CCC(CC)C(=O)CCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)O[C@@H](C3)[C@@H](C)[C@@H]3O[C@@]23C)cc1OC)C(C)C.S.S.S.S.S.S.S.S.
What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane?
The InChIKey is HIBKXNNHGIFAPO-PNTRDROXSA-N. The full InChI is InChI=1S/C63H90ClN5O15.C62H86Cl2FN5O14.C62H87Cl2N5O14.C62H86ClF2N5O14.8H2S/c1-12-41(13-2)48(71)23-17-15-14-16-21-44(70)33-45(37(3)4)59(75)68-46(22-19-27-66-60(65)76)49(72)31-42-25-26-43(32-50(42)79-9)67-61(77)83-54-34-55(73)69(8)47-29-40(30-51(80-10)57(47)64)28-38(5)20-18-24-53(81-11)63(78)35-52(82-56(74)36-63)39(6)58-62(54,7)84-58;1-11-39(12-2)48(72)22-16-14-13-15-20-41(71)30-42(35(3)4)58(76)68-45(21-18-24-67-59(66)77)49(73)29-40-28-43(63)46(31-44(40)65)69-60(78)83-53-32-54(74)70(8)47-26-38(27-50(80-9)56(47)64)25-36(5)19-17-23-52(81-10)62(79)33-51(82-55(75)34-62)37(6)57-61(53,7)84-57;1-11-41(12-2)48(71)22-16-14-13-15-20-42(70)32-43(36(3)4)58(75)67-46(21-18-26-66-59(65)76)49(72)30-39-24-25-45(44(63)28-39)68-60(77)82-53-33-54(73)69(8)47-29-40(31-50(79-9)56(47)64)27-37(5)19-17-23-52(80-10)62(78)34-51(81-55(74)35-62)38(6)57-61(53,7)83-57;1-11-39(12-2)48(72)22-16-14-13-15-20-41(71)30-42(35(3)4)58(76)68-45(21-18-24-67-59(66)77)49(73)29-40-28-44(65)46(31-43(40)64)69-60(78)83-53-32-54(74)70(8)47-26-38(27-50(80-9)56(47)63)25-36(5)19-17-23-52(81-10)62(79)33-51(82-55(75)34-62)37(6)57-61(53,7)84-57;;;;;;;;/h18,20,24-26,29-30,32,37,39,41,45-46,52-54,58,78H,12-17,19,21-23,27-28,31,33-36H2,1-11H3,(H,67,77)(H,68,75)(H3,65,66,76);17,19,23,26-28,31,35,37,39,42,45,51-53,57,79H,11-16,18,20-22,24-25,29-30,32-34H2,1-10H3,(H,68,76)(H,69,78)(H3,66,67,77);17,19,23-25,28-29,31,36,38,41,43,46,51-53,57,78H,11-16,18,20-22,26-27,30,32-35H2,1-10H3,(H,67,75)(H,68,77)(H3,65,66,76);17,19,23,26-28,31,35,37,39,42,45,51-53,57,79H,11-16,18,20-22,24-25,29-30,32-34H2,1-10H3,(H,68,76)(H,69,78)(H3,66,67,77);8*1H2/b24-18+,38-20+;23-17+,36-19+;23-17+,37-19+;23-17+,36-19+;;;;;;;;/t39-,45+,46+,52+,53-,54+,58+,62+,63-;37-,42+,45+,51+,52-,53+,57+,61+,62-;38-,43+,46+,51+,52-,53+,57+,61+,62-;37-,42+,45+,51+,52-,53+,57+,61+,62-;;;;;;;;/m1111......../s1.
What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane?
[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane has a molecular weight of 5076.99 g/mol, XLogP of 39.61, 105 rotatable bonds, 20 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chloro-5-fluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2-chlorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-2,5-difluorophenyl]carbamate;[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] N-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-12-ethyl-4,11-dioxo-2-propan-2-yltetradecanoyl]amino]-2-oxohexyl]-3-methoxyphenyl]carbamate;sulfane is sourced from PubChem (CID 158485671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).