[(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

C242H325Br4Cl5F2N20O54 — CID 157113337

IUPAC[(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
SMILESC=C(CBr)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(C)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.C=C(CBr)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(C)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.C=C(CBr)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(C)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(OC)c1)C(C)C.C=C(CBr)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(C)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
InChIInChI=1S/2C61H83BrClN5O14.C60H80BrCl2N5O13.C60H79BrClF2N5O13/c1-35(2)44(30-43(69)18-13-11-12-14-20-47(70)38(5)34-62)57(74)67-45(19-16-24-65-58(64)75)48(71)28-41-22-23-42(29-49(41)78-9)66-59(76)81-52-31-53(72)68(8)46-27-40(26-37(4)55(46)63)25-36(3)17-15-21-51(79-10)61(77)32-50(80-54(73)33-61)39(6)56-60(52,7)82-56;1-35(2)43(30-42(69)18-13-11-12-14-20-47(70)38(5)34-62)57(74)66-44(19-16-24-65-58(64)75)48(71)28-40-22-23-45(49(29-40)78-9)67-59(76)81-52-31-53(72)68(8)46-27-41(26-37(4)55(46)63)25-36(3)17-15-21-51(79-10)61(77)32-50(80-54(73)33-61)39(6)56-60(52,7)82-56;1-34(2)42(29-41(69)17-12-10-11-13-19-47(70)37(5)33-61)56(74)66-45(18-15-23-65-57(64)75)48(71)28-39-21-22-44(43(62)26-39)67-58(76)80-51-30-52(72)68(8)46-27-40(25-36(4)54(46)63)24-35(3)16-14-20-50(78-9)60(77)31-49(79-53(73)32-60)38(6)55-59(51,7)81-55;1-33(2)41(27-40(70)17-12-10-11-13-19-47(71)36(5)32-61)56(75)67-44(18-15-21-66-57(65)76)48(72)26-39-25-43(64)45(28-42(39)63)68-58(77)81-51-29-52(73)69(8)46-24-38(23-35(4)54(46)62)22-34(3)16-14-20-50(79-9)60(78)30-49(80-53(74)31-60)37(6)55-59(51,7)82-55/h15,17,21-23,26-27,29,35,39,44-45,50-52,56,77H,5,11-14,16,18-20,24-25,28,30-34H2,1-4,6-10H3,(H,66,76)(H,67,74)(H3,64,65,75);15,17,21-23,26-27,29,35,39,43-44,50-52,56,77H,5,11-14,16,18-20,24-25,28,30-34H2,1-4,6-10H3,(H,66,74)(H,67,76)(H3,64,65,75);14,16,20-22,25-27,34,38,42,45,49-51,55,77H,5,10-13,15,17-19,23-24,28-33H2,1-4,6-9H3,(H,66,74)(H,67,76)(H3,64,65,75);14,16,20,23-25,28,33,37,41,44,49-51,55,78H,5,10-13,15,17-19,21-22,26-27,29-32H2,1-4,6-9H3,(H,67,75)(H,68,77)(H3,65,66,76)/b2*21-15+,36-17+;20-14+,35-16+;20-14+,34-16+/t39-,44+,45+,50+,51-,52+,56+,60+,61-;39-,43+,44+,50+,51-,52+,56+,60+,61-;38-,42+,45+,49+,50-,51+,55+,59+,60-;37-,41+,44+,49+,50-,51+,55+,59+,60-/m1111/s1
InChIKeyAHCIUPBDKMJMCZ-HTZZJKLXSA-N
MW4913.23 g/mol
LogP37.19
Rot. Bonds98

About [(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

[(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 (PubChem CID 157113337) has the molecular formula C242H325Br4Cl5F2N20O54 and a molecular weight of 4913.23 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157113337
Molecular FormulaC242H325Br4Cl5F2N20O54
Molecular Weight4913.23 g/mol
Exact Mass4903.84
IUPAC Name[(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
SMILESC=C(CBr)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(C)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.C=C(CBr)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(C)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.C=C(CBr)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(C)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(OC)c1)C(C)C.C=C(CBr)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(C)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
InChIInChI=1S/2C61H83BrClN5O14.C60H80BrCl2N5O13.C60H79BrClF2N5O13/c1-35(2)44(30-43(69)18-13-11-12-14-20-47(70)38(5)34-62)57(74)67-45(19-16-24-65-58(64)75)48(71)28-41-22-23-42(29-49(41)78-9)66-59(76)81-52-31-53(72)68(8)46-27-40(26-37(4)55(46)63)25-36(3)17-15-21-51(79-10)61(77)32-50(80-54(73)33-61)39(6)56-60(52,7)82-56;1-35(2)43(30-42(69)18-13-11-12-14-20-47(70)38(5)34-62)57(74)66-44(19-16-24-65-58(64)75)48(71)28-40-22-23-45(49(29-40)78-9)67-59(76)81-52-31-53(72)68(8)46-27-41(26-37(4)55(46)63)25-36(3)17-15-21-51(79-10)61(77)32-50(80-54(73)33-61)39(6)56-60(52,7)82-56;1-34(2)42(29-41(69)17-12-10-11-13-19-47(70)37(5)33-61)56(74)66-45(18-15-23-65-57(64)75)48(71)28-39-21-22-44(43(62)26-39)67-58(76)80-51-30-52(72)68(8)46-27-40(25-36(4)54(46)63)24-35(3)16-14-20-50(78-9)60(77)31-49(79-53(73)32-60)38(6)55-59(51,7)81-55;1-33(2)41(27-40(70)17-12-10-11-13-19-47(71)36(5)32-61)56(75)67-44(18-15-21-66-57(65)76)48(72)26-39-25-43(64)45(28-42(39)63)68-58(77)81-51-29-52(73)69(8)46-24-38(23-35(4)54(46)62)22-34(3)16-14-20-50(79-9)60(78)30-49(80-53(74)31-60)37(6)55-59(51,7)82-55/h15,17,21-23,26-27,29,35,39,44-45,50-52,56,77H,5,11-14,16,18-20,24-25,28,30-34H2,1-4,6-10H3,(H,66,76)(H,67,74)(H3,64,65,75);15,17,21-23,26-27,29,35,39,43-44,50-52,56,77H,5,11-14,16,18-20,24-25,28,30-34H2,1-4,6-10H3,(H,66,74)(H,67,76)(H3,64,65,75);14,16,20-22,25-27,34,38,42,45,49-51,55,77H,5,10-13,15,17-19,23-24,28-33H2,1-4,6-9H3,(H,66,74)(H,67,76)(H3,64,65,75);14,16,20,23-25,28,33,37,41,44,49-51,55,78H,5,10-13,15,17-19,21-22,26-27,29-32H2,1-4,6-9H3,(H,67,75)(H,68,77)(H3,65,66,76)/b2*21-15+,36-17+;20-14+,35-16+;20-14+,34-16+/t39-,44+,45+,50+,51-,52+,56+,60+,61-;39-,43+,44+,50+,51-,52+,56+,60+,61-;38-,42+,45+,49+,50-,51+,55+,59+,60-;37-,41+,44+,49+,50-,51+,55+,59+,60-/m1111/s1
InChIKeyAHCIUPBDKMJMCZ-HTZZJKLXSA-N
XLogP37.19
TPSA1067.90 Ų
H-Bond Donors20
H-Bond Acceptors54
Rotatable Bonds98
Heavy Atoms327
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004913.23
LogP ≤ 537.19
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1054

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(CBr)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(C)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.C=C(CBr)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(C)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.C=C(CBr)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(C)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(OC)c1)C(C)C.C=C(CBr)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(C)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.
What is the InChIKey of [(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?
The InChIKey is AHCIUPBDKMJMCZ-HTZZJKLXSA-N. The full InChI is InChI=1S/2C61H83BrClN5O14.C60H80BrCl2N5O13.C60H79BrClF2N5O13/c1-35(2)44(30-43(69)18-13-11-12-14-20-47(70)38(5)34-62)57(74)67-45(19-16-24-65-58(64)75)48(71)28-41-22-23-42(29-49(41)78-9)66-59(76)81-52-31-53(72)68(8)46-27-40(26-37(4)55(46)63)25-36(3)17-15-21-51(79-10)61(77)32-50(80-54(73)33-61)39(6)56-60(52,7)82-56;1-35(2)43(30-42(69)18-13-11-12-14-20-47(70)38(5)34-62)57(74)66-44(19-16-24-65-58(64)75)48(71)28-40-22-23-45(49(29-40)78-9)67-59(76)81-52-31-53(72)68(8)46-27-41(26-37(4)55(46)63)25-36(3)17-15-21-51(79-10)61(77)32-50(80-54(73)33-61)39(6)56-60(52,7)82-56;1-34(2)42(29-41(69)17-12-10-11-13-19-47(70)37(5)33-61)56(74)66-45(18-15-23-65-57(64)75)48(71)28-39-21-22-44(43(62)26-39)67-58(76)80-51-30-52(72)68(8)46-27-40(25-36(4)54(46)63)24-35(3)16-14-20-50(78-9)60(77)31-49(79-53(73)32-60)38(6)55-59(51,7)81-55;1-33(2)41(27-40(70)17-12-10-11-13-19-47(71)36(5)32-61)56(75)67-44(18-15-21-66-57(65)76)48(72)26-39-25-43(64)45(28-42(39)63)68-58(77)81-51-29-52(73)69(8)46-24-38(23-35(4)54(46)62)22-34(3)16-14-20-50(79-9)60(78)30-49(80-53(74)31-60)37(6)55-59(51,7)82-55/h15,17,21-23,26-27,29,35,39,44-45,50-52,56,77H,5,11-14,16,18-20,24-25,28,30-34H2,1-4,6-10H3,(H,66,76)(H,67,74)(H3,64,65,75);15,17,21-23,26-27,29,35,39,43-44,50-52,56,77H,5,11-14,16,18-20,24-25,28,30-34H2,1-4,6-10H3,(H,66,74)(H,67,76)(H3,64,65,75);14,16,20-22,25-27,34,38,42,45,49-51,55,77H,5,10-13,15,17-19,23-24,28-33H2,1-4,6-9H3,(H,66,74)(H,67,76)(H3,64,65,75);14,16,20,23-25,28,33,37,41,44,49-51,55,78H,5,10-13,15,17-19,21-22,26-27,29-32H2,1-4,6-9H3,(H,67,75)(H,68,77)(H3,65,66,76)/b2*21-15+,36-17+;20-14+,35-16+;20-14+,34-16+/t39-,44+,45+,50+,51-,52+,56+,60+,61-;39-,43+,44+,50+,51-,52+,56+,60+,61-;38-,42+,45+,49+,50-,51+,55+,59+,60-;37-,41+,44+,49+,50-,51+,55+,59+,60-/m1111/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 4913.23 g/mol, XLogP of 37.19, 98 rotatable bonds, 20 hydrogen bond donors, and 54 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-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 is sourced from PubChem (CID 157113337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).