S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate

C86H127IN10O30S3 — CID 131981701

About S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate

S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate (PubChem CID 131981701) has the molecular formula C86H127IN10O30S3 and a molecular weight of 2004.11 g/mol. Its IUPAC name is S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate.

Molecular Properties

• Compound Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate
• PubChem CID: 131981701
• Molecular Formula: C86H127IN10O30S3
• Molecular Weight: 2004.11 g/mol
• Exact Mass: 2002.69
• IUPAC Name: S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate
• SMILES: CCC(O)C(OC)C(O)C(O)Oc1c(I)c(C)c(C(=O)SC2C(O)CC(ONC3C(C)OC(O[C@H]4C#C/C=C\C#CC[C@]5(O)CC(=O)C(NC(=O)OC)C4/C5=C\CSSC(C)C)C(OC4CC(OC)C(N(CC)C(=O)CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCN)C(C)C)cc5)CO4)C3O)OC2C)c(OC)c1OC
• InChI: InChI=1S/C86H127IN10O30S3/c1-15-55(98)72(114-11)71(104)80(107)126-74-66(87)47(7)64(73(115-12)76(74)116-13)81(108)129-77-49(9)122-63(39-56(77)99)127-96-68-48(8)123-82(124-58-24-20-18-17-19-21-31-86(112)41-57(100)69(95-85(111)117-14)65(58)52(86)30-38-128-130-46(5)6)75(70(68)103)125-62-40-59(113-10)54(44-120-62)97(16-2)61(102)42-91-84(110)121-43-50-25-27-51(28-26-50)92-78(105)53(23-22-33-90-83(89)109)93-79(106)67(45(3)4)94-60(101)29-34-118-36-37-119-35-32-88/h17-18,25-28,30,45-46,48-49,53-56,58-59,62-63,65,67-72,75,77,80,82,96,98-99,103-104,107,112H,15-16,22-23,29,31-44,88H2,1-14H3,(H,91,110)(H,92,105)(H,93,106)(H,94,101)(H,95,111)(H3,89,90,109)/b18-17-,52-30+/t48?,49?,53-,54?,55?,56?,58-,59?,62?,63?,65?,67-,68?,69?,70?,71?,72?,75?,77?,80?,82?,86-/m0/s1
• InChIKey: JAPBGBKCPJTLAO-MASWZEQBSA-N
• XLogP: 2.99
• TPSA: 552.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 48
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.11
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

The IUPAC name of S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate (CID 131981701) is S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate.

What is the SMILES notation for S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

The canonical SMILES for S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate is CCC(O)C(OC)C(O)C(O)Oc1c(I)c(C)c(C(=O)SC2C(O)CC(ONC3C(C)OC(O[C@H]4C#C/C=C\C#CC[C@]5(O)CC(=O)C(NC(=O)OC)C4/C5=C\CSSC(C)C)C(OC4CC(OC)C(N(CC)C(=O)CNC(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCN)C(C)C)cc5)CO4)C3O)OC2C)c(OC)c1OC.

What is the InChIKey of S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

The InChIKey is JAPBGBKCPJTLAO-MASWZEQBSA-N. The full InChI is InChI=1S/C86H127IN10O30S3/c1-15-55(98)72(114-11)71(104)80(107)126-74-66(87)47(7)64(73(115-12)76(74)116-13)81(108)129-77-49(9)122-63(39-56(77)99)127-96-68-48(8)123-82(124-58-24-20-18-17-19-21-31-86(112)41-57(100)69(95-85(111)117-14)65(58)52(86)30-38-128-130-46(5)6)75(70(68)103)125-62-40-59(113-10)54(44-120-62)97(16-2)61(102)42-91-84(110)121-43-50-25-27-51(28-26-50)92-78(105)53(23-22-33-90-83(89)109)93-79(106)67(45(3)4)94-60(101)29-34-118-36-37-119-35-32-88/h17-18,25-28,30,45-46,48-49,53-56,58-59,62-63,65,67-72,75,77,80,82,96,98-99,103-104,107,112H,15-16,22-23,29,31-44,88H2,1-14H3,(H,91,110)(H,92,105)(H,93,106)(H,94,101)(H,95,111)(H3,89,90,109)/b18-17-,52-30+/t48?,49?,53-,54?,55?,56?,58-,59?,62?,63?,65?,67-,68?,69?,70?,71?,72?,75?,77?,80?,82?,86-/m0/s1.

What are the key properties of S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate?

S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate has a molecular weight of 2004.11 g/mol, XLogP of 2.99, 48 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for S-[6-[[5-[5-[[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]acetyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2R,5Z,10S,14E)-10-hydroxy-13-(methoxycarbonylamino)-12-oxo-14-[2-(propan-2-yldisulfanyl)ethylidene]-2-bicyclo[8.3.1]tetradec-5-en-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 5-iodo-2,3-dimethoxy-6-methyl-4-(1,2,4-trihydroxy-3-methoxyhexoxy)benzenecarbothioate is sourced from PubChem (CID 131981701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).