methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate

C191H264I2N14O56S6 — CID 159307096

About methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate

methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate (PubChem CID 159307096) has the molecular formula C191H264I2N14O56S6 and a molecular weight of 4098.46 g/mol. Its IUPAC name is methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate
• PubChem CID: 159307096
• Molecular Formula: C191H264I2N14O56S6
• Molecular Weight: 4098.46 g/mol
• Exact Mass: 4095.47
• IUPAC Name: methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate
• SMILES: 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#CC45C(CC(=O)OC)C(=O)C[C@]4(O)/C(=C/CSSC(C)(C)c4ccccc4)C35)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(=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#CC45C(CC(=O)OC)C(=O)C[C@]4(O)/C(=C/CSSC46CC7CC(CC(C7)C4)C6)C35)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
• InChI: InChI=1S/C96H134IN7O28S3.C95H130IN7O28S3/c1-15-104(93(117)125-46-55-24-26-61(27-25-55)101-87(113)60(22-19-32-100-92(99)116)38-65(106)76(48(2)3)102-88(114)59(34-50(5)105)21-16-17-31-98)64-47-124-71(41-69(64)119-10)130-84-79(111)77(103-132-72-40-66(107)86(54(9)126-72)134-89(115)73-51(6)75(97)82(85(123-14)81(73)121-12)131-90-80(112)83(122-13)78(110)53(8)128-90)52(7)127-91(84)129-68-23-18-20-49(4)28-30-95-63(39-70(109)120-11)67(108)45-96(95,118)62(74(68)95)29-33-133-135-94-42-56-35-57(43-94)37-58(36-56)44-94;1-17-103(92(116)124-47-56-31-33-60(34-32-56)100-86(112)58(27-24-39-99-91(98)115)42-64(105)75(49(2)3)101-87(113)57(41-51(5)104)26-21-22-38-97)63-48-123-70(45-68(63)118-12)129-83-78(110)76(102-131-71-44-65(106)85(55(9)125-71)133-88(114)72-52(6)74(96)81(84(122-16)80(72)120-14)130-89-79(111)82(121-15)77(109)54(8)127-89)53(7)126-90(83)128-67-30-23-25-50(4)35-37-94-62(43-69(108)119-13)66(107)46-95(94,117)61(73(67)94)36-40-132-134-93(10,11)59-28-19-18-20-29-59/h20,24-27,29,48,52-54,56-60,63-64,66,68-69,71-72,74,76-80,83-84,86,90-91,103,107,110-112,118H,15-17,19,21-22,31-47,98H2,1-14H3,(H,101,113)(H,102,114)(H3,99,100,116);18-20,25,28-29,31-34,36,49,53-55,57-58,62-63,65,67-68,70-71,73,75-79,82-83,85,89-90,102,106,109-111,117H,17,21-22,24,26-27,38-48,97H2,1-16H3,(H,100,112)(H,101,113)(H3,98,99,115)/b49-20-,62-29+;50-25-,61-36+/t52-,53+,54-,56?,57?,58?,59-,60-,63?,64+,66+,68+,69+,71+,72+,74?,76+,77-,78+,79+,80-,83-,84-,86-,90+,91+,94?,95?,96+;53-,54+,55-,57-,58-,62?,63+,65+,67+,68+,70+,71+,73?,75+,76-,77+,78+,79-,82-,83-,85-,89+,90+,94?,95+/m11/s1
• InChIKey: LCBAMZIUYNTXON-ULUYUIKVSA-N
• XLogP: 16.65
• TPSA: 974.80 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 66
• Rotatable Bonds: 87
• Heavy Atoms: 269
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4098.46
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	66

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate?

The IUPAC name of methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate (CID 159307096) is methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate.

What is the SMILES notation for methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate?

The canonical SMILES for methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate is 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#CC45C(CC(=O)OC)C(=O)C[C@]4(O)/C(=C/CSSC(C)(C)c4ccccc4)C35)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(=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#CC45C(CC(=O)OC)C(=O)C[C@]4(O)/C(=C/CSSC46CC7CC(CC(C7)C4)C6)C35)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 methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate?

The InChIKey is LCBAMZIUYNTXON-ULUYUIKVSA-N. The full InChI is InChI=1S/C96H134IN7O28S3.C95H130IN7O28S3/c1-15-104(93(117)125-46-55-24-26-61(27-25-55)101-87(113)60(22-19-32-100-92(99)116)38-65(106)76(48(2)3)102-88(114)59(34-50(5)105)21-16-17-31-98)64-47-124-71(41-69(64)119-10)130-84-79(111)77(103-132-72-40-66(107)86(54(9)126-72)134-89(115)73-51(6)75(97)82(85(123-14)81(73)121-12)131-90-80(112)83(122-13)78(110)53(8)128-90)52(7)127-91(84)129-68-23-18-20-49(4)28-30-95-63(39-70(109)120-11)67(108)45-96(95,118)62(74(68)95)29-33-133-135-94-42-56-35-57(43-94)37-58(36-56)44-94;1-17-103(92(116)124-47-56-31-33-60(34-32-56)100-86(112)58(27-24-39-99-91(98)115)42-64(105)75(49(2)3)101-87(113)57(41-51(5)104)26-21-22-38-97)63-48-123-70(45-68(63)118-12)129-83-78(110)76(102-131-71-44-65(106)85(55(9)125-71)133-88(114)72-52(6)74(96)81(84(122-16)80(72)120-14)130-89-79(111)82(121-15)77(109)54(8)127-89)53(7)126-90(83)128-67-30-23-25-50(4)35-37-94-62(43-69(108)119-13)66(107)46-95(94,117)61(73(67)94)36-40-132-134-93(10,11)59-28-19-18-20-29-59/h20,24-27,29,48,52-54,56-60,63-64,66,68-69,71-72,74,76-80,83-84,86,90-91,103,107,110-112,118H,15-17,19,21-22,31-47,98H2,1-14H3,(H,101,113)(H,102,114)(H3,99,100,116);18-20,25,28-29,31-34,36,49,53-55,57-58,62-63,65,67-68,70-71,73,75-79,82-83,85,89-90,102,106,109-111,117H,17,21-22,24,26-27,38-48,97H2,1-16H3,(H,100,112)(H,101,113)(H3,98,99,115)/b49-20-,62-29+;50-25-,61-36+/t52-,53+,54-,56?,57?,58?,59-,60-,63?,64+,66+,68+,69+,71+,72+,74?,76+,77-,78+,79+,80-,83-,84-,86-,90+,91+,94?,95?,96+;53-,54+,55-,57-,58-,62?,63+,65+,67+,68+,70+,71+,73?,75+,76-,77+,78+,79-,82-,83-,85-,89+,90+,94?,95+/m11/s1.

What are the key properties of methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate?

methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate has a molecular weight of 4098.46 g/mol, XLogP of 16.65, 87 rotatable bonds, 22 hydrogen bond donors, and 66 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4Z,8R,10E,11S)-10-[2-(1-adamantyldisulfanyl)ethylidene]-8-[(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-11-hydroxy-4-methyl-13-oxo-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate;methyl 2-[(4Z,8R,10E,11S)-8-[(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-11-hydroxy-4-methyl-13-oxo-10-[2-(2-phenylpropan-2-yldisulfanyl)ethylidene]-14-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]acetate is sourced from PubChem (CID 159307096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).