(2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol

C43H63NO10S2 — CID 162830470

IUPAC(2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
SMILESCOc1cc(C[C@H]2[C@H](O)C[C@@H](OCO)CCc3cc(O[C@@H]4CC[C@H]5CNCCC#C[C@H](CC(C)C)[C@H]5C4)c(O)cc3[C@H](CCO)SSC[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C43H63NO10S2/c1-26(2)15-28-7-5-6-13-44-23-30-9-11-32(20-33(28)30)54-39-19-29-8-10-31(53-25-46)21-36(47)35(16-27-17-40(51-3)43(50)41(18-27)52-4)38(49)24-55-56-42(12-14-45)34(29)22-37(39)48/h17-19,22,26,28,30-33,35-36,38,42,44-50H,6,8-16,20-21,23-25H2,1-4H3/t28-,30+,31+,32-,33-,35+,36-,38+,42+/m1/s1
InChIKeyKDXSXOLKKDFRIF-BMMPWICJSA-N
MW818.11 g/mol
LogP5.99
Rot. Bonds12

About (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol

(2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol (PubChem CID 162830470) has the molecular formula C43H63NO10S2 and a molecular weight of 818.11 g/mol. Its IUPAC name is (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol.

Molecular Properties

Compound Name(2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
PubChem CID162830470
Molecular FormulaC43H63NO10S2
Molecular Weight818.11 g/mol
Exact Mass817.39
IUPAC Name(2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
SMILESCOc1cc(C[C@H]2[C@H](O)C[C@@H](OCO)CCc3cc(O[C@@H]4CC[C@H]5CNCCC#C[C@H](CC(C)C)[C@H]5C4)c(O)cc3[C@H](CCO)SSC[C@@H]2O)cc(OC)c1O
InChIInChI=1S/C43H63NO10S2/c1-26(2)15-28-7-5-6-13-44-23-30-9-11-32(20-33(28)30)54-39-19-29-8-10-31(53-25-46)21-36(47)35(16-27-17-40(51-3)43(50)41(18-27)52-4)38(49)24-55-56-42(12-14-45)34(29)22-37(39)48/h17-19,22,26,28,30-33,35-36,38,42,44-50H,6,8-16,20-21,23-25H2,1-4H3/t28-,30+,31+,32-,33-,35+,36-,38+,42+/m1/s1
InChIKeyKDXSXOLKKDFRIF-BMMPWICJSA-N
XLogP5.99
TPSA170.33 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500818.11
LogP ≤ 55.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The IUPAC name of (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol (CID 162830470) is (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol.
What is the SMILES notation for (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The canonical SMILES for (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol is COc1cc(C[C@H]2[C@H](O)C[C@@H](OCO)CCc3cc(O[C@@H]4CC[C@H]5CNCCC#C[C@H](CC(C)C)[C@H]5C4)c(O)cc3[C@H](CCO)SSC[C@@H]2O)cc(OC)c1O.
What is the InChIKey of (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The InChIKey is KDXSXOLKKDFRIF-BMMPWICJSA-N. The full InChI is InChI=1S/C43H63NO10S2/c1-26(2)15-28-7-5-6-13-44-23-30-9-11-32(20-33(28)30)54-39-19-29-8-10-31(53-25-46)21-36(47)35(16-27-17-40(51-3)43(50)41(18-27)52-4)38(49)24-55-56-42(12-14-45)34(29)22-37(39)48/h17-19,22,26,28,30-33,35-36,38,42,44-50H,6,8-16,20-21,23-25H2,1-4H3/t28-,30+,31+,32-,33-,35+,36-,38+,42+/m1/s1.
What are the key properties of (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
(2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol has a molecular weight of 818.11 g/mol, XLogP of 5.99, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S,8R,10S)-7-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-10-(hydroxymethoxy)-15-[[(1R,8R,9R,11R)-8-(2-methylpropyl)-3-azabicyclo[7.4.0]tridec-6-yn-11-yl]oxy]-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol is sourced from PubChem (CID 162830470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).