S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C47H61IN2O19S4 — CID 10307447

About S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 10307447) has the molecular formula C47H61IN2O19S4 and a molecular weight of 1213.17 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 10307447
• Molecular Formula: C47H61IN2O19S4
• Molecular Weight: 1213.17 g/mol
• Exact Mass: 1212.18
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: COC(=O)NC1=C2/C(=C/CSSSC)[C@](O)(C#C/C=C\C#C[C@@H]2O[C@@H]2O[C@H](C)C(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](O)[C@H]2O)C[C@H]1O
• InChI: InChI=1S/C47H61IN2O19S4/c1-20-29(38(60-5)41(62-7)39(31(20)48)68-45-37(56)40(61-6)34(53)22(3)66-45)43(57)72-42-23(4)64-28(18-25(42)51)69-50-32-21(2)65-44(36(55)35(32)54)67-27-14-12-10-11-13-16-47(59)19-26(52)33(49-46(58)63-8)30(27)24(47)15-17-71-73-70-9/h10-11,15,21-23,25-28,32,34-37,40,42,44-45,50-56,59H,17-19H2,1-9H3,(H,49,58)/b11-10-,24-15-/t21-,22+,23-,25+,26-,27+,28+,32?,34+,35+,36-,37-,40-,42-,44+,45+,47+/m1/s1
• InChIKey: AXLLYDNATXLCOH-ZZEABHSRSA-N
• XLogP: 2.22
• TPSA: 292.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.17
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 10307447) is S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is COC(=O)NC1=C2/C(=C/CSSSC)[C@](O)(C#C/C=C\C#C[C@@H]2O[C@@H]2O[C@H](C)C(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](O)[C@H]2O)C[C@H]1O.

What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is AXLLYDNATXLCOH-ZZEABHSRSA-N. The full InChI is InChI=1S/C47H61IN2O19S4/c1-20-29(38(60-5)41(62-7)39(31(20)48)68-45-37(56)40(61-6)34(53)22(3)66-45)43(57)72-42-23(4)64-28(18-25(42)51)69-50-32-21(2)65-44(36(55)35(32)54)67-27-14-12-10-11-13-16-47(59)19-26(52)33(49-46(58)63-8)30(27)24(47)15-17-71-73-70-9/h10-11,15,21-23,25-28,32,34-37,40,42,44-45,50-56,59H,17-19H2,1-9H3,(H,49,58)/b11-10-,24-15-/t21-,22+,23-,25+,26-,27+,28+,32?,34+,35+,36-,37-,40-,42-,44+,45+,47+/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 1213.17 g/mol, XLogP of 2.22, 17 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2R,3S,4S,6S)-6-[[(2R,4S,5R,6R)-6-[[(2S,5Z,9R,11R,13Z)-9,11-dihydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 10307447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).