2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid

C230H334Cl4N22O56S4 — CID 167703988

IUPAC2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid
SMILESCCC(=O)NC(CCCCNC(=O)C1CCC(CCC(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C(=O)O)CC1)C(C)=O.CCC(=O)NC(CCCCNC(=O)C1CCC(CNC(=O)C(CC(=O)O)SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)CC1)C(C)=O.[3H]CCC(=O)NC(CCCCNC(=O)C1CCC(CCC(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C(=O)O)CC1)C(C)=O.[3H]CCC(=O)NC(CCCCNC(=O)C1CCC(CNC(=O)C(CC(=O)O)SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)CC1)C(C)=O
InChIInChI=1S/2C58H84ClN5O14S.2C57H83ClN6O14S/c2*1-11-48(67)61-43(38(7)65)17-12-13-25-60-53(70)41-21-18-39(19-22-41)20-23-42(66)30-46(54(71)72)79-26-24-49(68)63(9)37(6)55(73)77-47-31-50(69)64(10)44-29-40(28-34(3)51(44)59)27-33(2)15-14-16-35(4)58(75)32-45(76-56(74)62-58)36(5)52-57(47,8)78-52;2*1-11-46(66)61-41(37(7)65)17-12-13-23-59-52(71)40-20-18-38(19-21-40)31-60-53(72)44(28-49(69)70)79-24-22-47(67)63(9)36(6)54(73)77-45-29-48(68)64(10)42-27-39(26-33(3)50(42)58)25-32(2)15-14-16-34(4)57(75)30-43(76-55(74)62-57)35(5)51-56(45,8)78-51/h2*14-16,28-29,35-37,39,41,43,45-47,52,75H,11-13,17-27,30-32H2,1-10H3,(H,60,70)(H,61,67)(H,62,74)(H,71,72);2*14-16,26-27,34-36,38,40-41,43-45,51,75H,11-13,17-25,28-31H2,1-10H3,(H,59,71)(H,60,72)(H,61,66)(H,62,74)(H,69,70)/b2*16-14+,33-15+;2*16-14+,32-15+/t2*35-,36-,37+,39?,41?,43?,45?,46?,47+,52+,57+,58+;2*34-,35-,36+,38?,40?,41?,43?,44?,45+,51+,56+,57+/m1111/s1/i1T;;1T;
InChIKeyYVCMNVRCRRYWKX-UHFXGPFVSA-N
MW4577.40 g/mol
LogP26.85
Rot. Bonds88

About 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid

2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid (PubChem CID 167703988) has the molecular formula C230H334Cl4N22O56S4 and a molecular weight of 4577.40 g/mol. Its IUPAC name is 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid
PubChem CID167703988
Molecular FormulaC230H334Cl4N22O56S4
Molecular Weight4577.40 g/mol
Exact Mass4572.18
IUPAC Name2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid
SMILESCCC(=O)NC(CCCCNC(=O)C1CCC(CCC(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C(=O)O)CC1)C(C)=O.CCC(=O)NC(CCCCNC(=O)C1CCC(CNC(=O)C(CC(=O)O)SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)CC1)C(C)=O.[3H]CCC(=O)NC(CCCCNC(=O)C1CCC(CCC(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C(=O)O)CC1)C(C)=O.[3H]CCC(=O)NC(CCCCNC(=O)C1CCC(CNC(=O)C(CC(=O)O)SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)CC1)C(C)=O
InChIInChI=1S/2C58H84ClN5O14S.2C57H83ClN6O14S/c2*1-11-48(67)61-43(38(7)65)17-12-13-25-60-53(70)41-21-18-39(19-22-41)20-23-42(66)30-46(54(71)72)79-26-24-49(68)63(9)37(6)55(73)77-47-31-50(69)64(10)44-29-40(28-34(3)51(44)59)27-33(2)15-14-16-35(4)58(75)32-45(76-56(74)62-58)36(5)52-57(47,8)78-52;2*1-11-46(66)61-41(37(7)65)17-12-13-23-59-52(71)40-20-18-38(19-21-40)31-60-53(72)44(28-49(69)70)79-24-22-47(67)63(9)36(6)54(73)77-45-29-48(68)64(10)42-27-39(26-33(3)50(42)58)25-32(2)15-14-16-34(4)57(75)30-43(76-55(74)62-57)35(5)51-56(45,8)78-51/h2*14-16,28-29,35-37,39,41,43,45-47,52,75H,11-13,17-27,30-32H2,1-10H3,(H,60,70)(H,61,67)(H,62,74)(H,71,72);2*14-16,26-27,34-36,38,40-41,43-45,51,75H,11-13,17-25,28-31H2,1-10H3,(H,59,71)(H,60,72)(H,61,66)(H,62,74)(H,69,70)/b2*16-14+,33-15+;2*16-14+,32-15+/t2*35-,36-,37+,39?,41?,43?,45?,46?,47+,52+,57+,58+;2*34-,35-,36+,38?,40?,41?,43?,44?,45+,51+,56+,57+/m1111/s1/i1T;;1T;
InChIKeyYVCMNVRCRRYWKX-UHFXGPFVSA-N
XLogP26.85
TPSA1094.66 Ų
H-Bond Donors22
H-Bond Acceptors56
Rotatable Bonds88
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004577.40
LogP ≤ 526.85
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1056

Analyze 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid with MolForge

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What is the IUPAC name of 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid?
The IUPAC name of 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid (CID 167703988) is 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid.
What is the SMILES notation for 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid?
The canonical SMILES for 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid is CCC(=O)NC(CCCCNC(=O)C1CCC(CCC(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C(=O)O)CC1)C(C)=O.CCC(=O)NC(CCCCNC(=O)C1CCC(CNC(=O)C(CC(=O)O)SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)CC1)C(C)=O.[3H]CCC(=O)NC(CCCCNC(=O)C1CCC(CCC(=O)CC(SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)C(=O)O)CC1)C(C)=O.[3H]CCC(=O)NC(CCCCNC(=O)C1CCC(CNC(=O)C(CC(=O)O)SCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]2CC(=O)N(C)c3cc(cc(C)c3Cl)C/C(C)=C/C=C/[C@@H](C)[C@@]3(O)CC(OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)CC1)C(C)=O.
What is the InChIKey of 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid?
The InChIKey is YVCMNVRCRRYWKX-UHFXGPFVSA-N. The full InChI is InChI=1S/2C58H84ClN5O14S.2C57H83ClN6O14S/c2*1-11-48(67)61-43(38(7)65)17-12-13-25-60-53(70)41-21-18-39(19-22-41)20-23-42(66)30-46(54(71)72)79-26-24-49(68)63(9)37(6)55(73)77-47-31-50(69)64(10)44-29-40(28-34(3)51(44)59)27-33(2)15-14-16-35(4)58(75)32-45(76-56(74)62-58)36(5)52-57(47,8)78-52;2*1-11-46(66)61-41(37(7)65)17-12-13-23-59-52(71)40-20-18-38(19-21-40)31-60-53(72)44(28-49(69)70)79-24-22-47(67)63(9)36(6)54(73)77-45-29-48(68)64(10)42-27-39(26-33(3)50(42)58)25-32(2)15-14-16-34(4)57(75)30-43(76-55(74)62-57)35(5)51-56(45,8)78-51/h2*14-16,28-29,35-37,39,41,43,45-47,52,75H,11-13,17-27,30-32H2,1-10H3,(H,60,70)(H,61,67)(H,62,74)(H,71,72);2*14-16,26-27,34-36,38,40-41,43-45,51,75H,11-13,17-25,28-31H2,1-10H3,(H,59,71)(H,60,72)(H,61,66)(H,62,74)(H,69,70)/b2*16-14+,33-15+;2*16-14+,32-15+/t2*35-,36-,37+,39?,41?,43?,45?,46?,47+,52+,57+,58+;2*34-,35-,36+,38?,40?,41?,43?,44?,45+,51+,56+,57+/m1111/s1/i1T;;1T;.
What are the key properties of 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid?
2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid has a molecular weight of 4577.40 g/mol, XLogP of 26.85, 88 rotatable bonds, 22 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(propanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid;2-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-6-[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]hexanoic acid;3-[3-[[(2S)-1-[[(2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-2,5,9,12,16,20-hexamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]sulfanyl-4-oxo-4-[[4-[[6-oxo-5-(3-tritiopropanoylamino)heptyl]carbamoyl]cyclohexyl]methylamino]butanoic acid is sourced from PubChem (CID 167703988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).