(4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

C155H235N17O56S4 — CID 59624077

About (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 59624077) has the molecular formula C155H235N17O56S4 and a molecular weight of 3360.92 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59624077
• Molecular Formula: C155H235N17O56S4
• Molecular Weight: 3360.92 g/mol
• Exact Mass: 3358.49
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@H](CNC(=O)CCSSCCOC(=O)OCCO[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C155H235N17O56S4/c1-17-150(215)69-90-70-153(147(212)222-16,132-93(46-52-170(75-90)80-150)92-29-22-23-30-96(92)160-132)95-66-94-104(67-115(95)219-13)169(11)144-152(94)49-53-171-50-26-48-151(18-2,143(152)171)145(210)154(144,216)146(211)167-168-148(213)224-56-59-231-232-79-102(141(207)208)166-139(205)101(165-138(204)98(37-43-119(185)159-74-108(179)127(195)130(198)111(182)78-175)163-137(203)100(39-45-122(189)190)164-135(201)97(36-42-118(184)158-73-107(178)126(194)129(197)110(181)77-174)162-136(202)99(38-44-121(187)188)161-134(200)83(5)32-41-117(183)157-72-106(177)125(193)128(196)109(180)76-173)71-156-120(186)47-58-229-230-60-57-226-149(214)225-55-54-223-112-40-34-89(64-116(112)220-14)63-85(7)114-68-105(176)84(6)62-87(9)124(192)131(221-15)123(191)86(8)61-81(3)27-20-19-21-28-82(4)113(218-12)65-91-35-33-88(10)155(217,228-91)133(199)140(206)172-51-25-24-31-103(172)142(209)227-114/h19-23,26-30,48,62,66-67,81,83-86,88-91,97-103,106-114,116,124-131,143-145,160,173-175,177-182,192-198,210,215-217H,17-18,24-25,31-47,49-61,63-65,68-80H2,1-16H3,(H,156,186)(H,157,183)(H,158,184)(H,159,185)(H,161,200)(H,162,202)(H,163,203)(H,164,201)(H,165,204)(H,166,205)(H,167,211)(H,168,213)(H,187,188)(H,189,190)(H,207,208)/b21-19-,27-20-,82-28-,87-62-/t81-,83+,84-,85-,86-,88-,89+,90-,91+,97+,98+,99+,100+,101+,102-,103+,106+,107+,108+,109-,110-,111-,112-,113+,114+,116-,124-,125-,126-,127-,128-,129-,130-,131+,143+,144-,145-,150+,151-,152-,153+,154+,155-/m1/s1
• InChIKey: ZSHWGTDWAKGMLE-OIBJOFBFSA-N
• XLogP: -3.00
• TPSA: 1115.47 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 60
• Rotatable Bonds: 77
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3360.92
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid (CID 59624077) is (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(=O)OCCSSC[C@@H](NC(=O)[C@H](CNC(=O)CCSSCCOC(=O)OCCO[C@@H]5CC[C@@H](C[C@@H](C)[C@@H]6CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C(/C)[C@@H](OC)C[C@@H]7CC[C@@H](C)[C@@](O)(O7)C(=O)C(=O)N7CCCC[C@H]7C(=O)O6)C[C@H]5OC)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is ZSHWGTDWAKGMLE-OIBJOFBFSA-N. The full InChI is InChI=1S/C155H235N17O56S4/c1-17-150(215)69-90-70-153(147(212)222-16,132-93(46-52-170(75-90)80-150)92-29-22-23-30-96(92)160-132)95-66-94-104(67-115(95)219-13)169(11)144-152(94)49-53-171-50-26-48-151(18-2,143(152)171)145(210)154(144,216)146(211)167-168-148(213)224-56-59-231-232-79-102(141(207)208)166-139(205)101(165-138(204)98(37-43-119(185)159-74-108(179)127(195)130(198)111(182)78-175)163-137(203)100(39-45-122(189)190)164-135(201)97(36-42-118(184)158-73-107(178)126(194)129(197)110(181)77-174)162-136(202)99(38-44-121(187)188)161-134(200)83(5)32-41-117(183)157-72-106(177)125(193)128(196)109(180)76-173)71-156-120(186)47-58-229-230-60-57-226-149(214)225-55-54-223-112-40-34-89(64-116(112)220-14)63-85(7)114-68-105(176)84(6)62-87(9)124(192)131(221-15)123(191)86(8)61-81(3)27-20-19-21-28-82(4)113(218-12)65-91-35-33-88(10)155(217,228-91)133(199)140(206)172-51-25-24-31-103(172)142(209)227-114/h19-23,26-30,48,62,66-67,81,83-86,88-91,97-103,106-114,116,124-131,143-145,160,173-175,177-182,192-198,210,215-217H,17-18,24-25,31-47,49-61,63-65,68-80H2,1-16H3,(H,156,186)(H,157,183)(H,158,184)(H,159,185)(H,161,200)(H,162,202)(H,163,203)(H,164,201)(H,165,204)(H,166,205)(H,167,211)(H,168,213)(H,187,188)(H,189,190)(H,207,208)/b21-19-,27-20-,82-28-,87-62-/t81-,83+,84-,85-,86-,88-,89+,90-,91+,97+,98+,99+,100+,101+,102-,103+,106+,107+,108+,109-,110-,111-,112-,113+,114+,116-,124-,125-,126-,127-,128-,129-,130-,131+,143+,144-,145-,150+,151-,152-,153+,154+,155-/m1/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 3360.92 g/mol, XLogP of -3.00, 77 rotatable bonds, 36 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxycarbonyloxy]ethyldisulfanyl]propanoylamino]-1-oxopropan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-4-[[(2S)-2-methyl-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59624077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).