[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

C184H262I2N16O58S6 — CID 162026825

IUPAC[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
SMILESCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C.CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)cc1)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC3CCN(C(=O)OC(C)(C)C)CC3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC3CCNCC3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
InChIInChI=1S/C94H133IN8O30S3.C60H82IN3O21S3.C30H47N5O7/c1-17-103(92(117)125-47-55-28-30-58(31-29-55)99-85(112)57(26-24-37-98-90(97)115)42-63(105)74(49(2)3)100-86(113)56(41-50(4)104)25-21-23-36-96)62-48-124-69(45-67(62)119-12)130-82-77(110)75(101-133-70-44-64(106)84(54(8)126-70)135-87(114)71-51(5)73(95)80(83(123-16)79(71)121-14)131-88-78(111)81(122-15)76(109)53(7)128-88)52(6)127-89(82)129-66-27-20-18-19-22-35-94(118)46-65(107)60(43-68(108)120-13)72(66)61(94)34-40-134-136-59-32-38-102(39-33-59)91(116)132-93(9,10)11;1-11-63-36-28-78-42(26-40(36)73-6)83-54-49(69)47(30(3)80-59(54)82-39-16-14-12-13-15-20-60(72)27-38(66)34(24-41(67)74-7)45(39)35(60)19-23-86-88-33-17-21-62-22-18-33)64-85-43-25-37(65)56(32(5)79-43)87-57(71)44-29(2)46(61)52(55(77-10)51(44)75-8)84-58-50(70)53(76-9)48(68)31(4)81-58;1-19(2)27(35-29(40)23(16-20(3)36)8-5-6-14-31)26(38)17-24(9-7-15-33-30(32)41)28(39)34-25-12-10-22(11-13-25)18-42-21(4)37/h18-19,28-31,34,49,52-54,56-57,59,62,64,66-67,69-70,74-78,81-82,84,88-89,101,106,109-111,118H,17,21,23-26,32-33,36-48,96H2,1-16H3,(H,99,112)(H,100,113)(H3,97,98,115);12-13,19,30-33,36-37,39-40,42-43,47-50,53-54,56,58-59,62-65,68-70,72H,11,17-18,21-28H2,1-10H3;10-13,19,23-24,27H,5-9,14-18,31H2,1-4H3,(H,34,39)(H,35,40)(H3,32,33,41)/b19-18-,61-34+;13-12-,35-19+;/t52-,53+,54-,56-,57-,62+,64+,66+,67+,69+,70+,74+,75-,76+,77+,78-,81-,82-,84-,88+,89+,94+;30-,31+,32-,36+,37+,39+,40+,42+,43+,47-,48+,49+,50-,53-,54-,56-,58+,59+,60+;23-,24-,27+/m111/s1
InChIKeyYVMLOKALGIAJLS-SHTUKMLVSA-N
MW4072.38 g/mol
LogP12.94
Rot. Bonds86

About [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate

[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (PubChem CID 162026825) has the molecular formula C184H262I2N16O58S6 and a molecular weight of 4072.38 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.

Molecular Properties

Compound Name[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
PubChem CID162026825
Molecular FormulaC184H262I2N16O58S6
Molecular Weight4072.38 g/mol
Exact Mass4069.45
IUPAC Name[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate
SMILESCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C.CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)cc1)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC3CCN(C(=O)OC(C)(C)C)CC3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC3CCNCC3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
InChIInChI=1S/C94H133IN8O30S3.C60H82IN3O21S3.C30H47N5O7/c1-17-103(92(117)125-47-55-28-30-58(31-29-55)99-85(112)57(26-24-37-98-90(97)115)42-63(105)74(49(2)3)100-86(113)56(41-50(4)104)25-21-23-36-96)62-48-124-69(45-67(62)119-12)130-82-77(110)75(101-133-70-44-64(106)84(54(8)126-70)135-87(114)71-51(5)73(95)80(83(123-16)79(71)121-14)131-88-78(111)81(122-15)76(109)53(7)128-88)52(6)127-89(82)129-66-27-20-18-19-22-35-94(118)46-65(107)60(43-68(108)120-13)72(66)61(94)34-40-134-136-59-32-38-102(39-33-59)91(116)132-93(9,10)11;1-11-63-36-28-78-42(26-40(36)73-6)83-54-49(69)47(30(3)80-59(54)82-39-16-14-12-13-15-20-60(72)27-38(66)34(24-41(67)74-7)45(39)35(60)19-23-86-88-33-17-21-62-22-18-33)64-85-43-25-37(65)56(32(5)79-43)87-57(71)44-29(2)46(61)52(55(77-10)51(44)75-8)84-58-50(70)53(76-9)48(68)31(4)81-58;1-19(2)27(35-29(40)23(16-20(3)36)8-5-6-14-31)26(38)17-24(9-7-15-33-30(32)41)28(39)34-25-12-10-22(11-13-25)18-42-21(4)37/h18-19,28-31,34,49,52-54,56-57,59,62,64,66-67,69-70,74-78,81-82,84,88-89,101,106,109-111,118H,17,21,23-26,32-33,36-48,96H2,1-16H3,(H,99,112)(H,100,113)(H3,97,98,115);12-13,19,30-33,36-37,39-40,42-43,47-50,53-54,56,58-59,62-65,68-70,72H,11,17-18,21-28H2,1-10H3;10-13,19,23-24,27H,5-9,14-18,31H2,1-4H3,(H,34,39)(H,35,40)(H3,32,33,41)/b19-18-,61-34+;13-12-,35-19+;/t52-,53+,54-,56-,57-,62+,64+,66+,67+,69+,70+,74+,75-,76+,77+,78-,81-,82-,84-,88+,89+,94+;30-,31+,32-,36+,37+,39+,40+,42+,43+,47-,48+,49+,50-,53-,54-,56-,58+,59+,60+;23-,24-,27+/m111/s1
InChIKeyYVMLOKALGIAJLS-SHTUKMLVSA-N
XLogP12.94
TPSA1025.16 Ų
H-Bond Donors24
H-Bond Acceptors70
Rotatable Bonds86
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004072.38
LogP ≤ 512.94
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1070

Analyze [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?
The IUPAC name of [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate (CID 162026825) is [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate.
What is the SMILES notation for [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?
The canonical SMILES for [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is CC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(C)=O)cc1)C(C)C.CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)cc1)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC3CCN(C(=O)OC(C)(C)C)CC3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(CC(=O)OC)=C3/C4=C\CSSC3CCNCC3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.
What is the InChIKey of [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?
The InChIKey is YVMLOKALGIAJLS-SHTUKMLVSA-N. The full InChI is InChI=1S/C94H133IN8O30S3.C60H82IN3O21S3.C30H47N5O7/c1-17-103(92(117)125-47-55-28-30-58(31-29-55)99-85(112)57(26-24-37-98-90(97)115)42-63(105)74(49(2)3)100-86(113)56(41-50(4)104)25-21-23-36-96)62-48-124-69(45-67(62)119-12)130-82-77(110)75(101-133-70-44-64(106)84(54(8)126-70)135-87(114)71-51(5)73(95)80(83(123-16)79(71)121-14)131-88-78(111)81(122-15)76(109)53(7)128-88)52(6)127-89(82)129-66-27-20-18-19-22-35-94(118)46-65(107)60(43-68(108)120-13)72(66)61(94)34-40-134-136-59-32-38-102(39-33-59)91(116)132-93(9,10)11;1-11-63-36-28-78-42(26-40(36)73-6)83-54-49(69)47(30(3)80-59(54)82-39-16-14-12-13-15-20-60(72)27-38(66)34(24-41(67)74-7)45(39)35(60)19-23-86-88-33-17-21-62-22-18-33)64-85-43-25-37(65)56(32(5)79-43)87-57(71)44-29(2)46(61)52(55(77-10)51(44)75-8)84-58-50(70)53(76-9)48(68)31(4)81-58;1-19(2)27(35-29(40)23(16-20(3)36)8-5-6-14-31)26(38)17-24(9-7-15-33-30(32)41)28(39)34-25-12-10-22(11-13-25)18-42-21(4)37/h18-19,28-31,34,49,52-54,56-57,59,62,64,66-67,69-70,74-78,81-82,84,88-89,101,106,109-111,118H,17,21,23-26,32-33,36-48,96H2,1-16H3,(H,99,112)(H,100,113)(H3,97,98,115);12-13,19,30-33,36-37,39-40,42-43,47-50,53-54,56,58-59,62-65,68-70,72H,11,17-18,21-28H2,1-10H3;10-13,19,23-24,27H,5-9,14-18,31H2,1-4H3,(H,34,39)(H,35,40)(H3,32,33,41)/b19-18-,61-34+;13-12-,35-19+;/t52-,53+,54-,56-,57-,62+,64+,66+,67+,69+,70+,74+,75-,76+,77+,78-,81-,82-,84-,88+,89+,94+;30-,31+,32-,36+,37+,39+,40+,42+,43+,47-,48+,49+,50-,53-,54-,56-,58+,59+,60+;23-,24-,27+/m111/s1.
What are the key properties of [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate?
[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate has a molecular weight of 4072.38 g/mol, XLogP of 12.94, 86 rotatable bonds, 24 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl acetate;tert-butyl 4-[[(2E)-2-[(2S,5Z,9R)-2-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-9-hydroxy-12-(2-methoxy-2-oxoethyl)-11-oxo-13-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynylidene]ethyl]disulfanyl]piperidine-1-carboxylate;methyl 2-[(1R,4Z,8S,13E)-8-[(2R,3R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-11-oxo-13-[2-(piperidin-4-yldisulfanyl)ethylidene]-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]acetate is sourced from PubChem (CID 162026825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).