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

C45H65NO11S2 — CID 162824089

IUPAC(2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-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)CSS[C@@H](CCO)c3cc(O)c(O[C@H]4CC[C@@H]5CNCCC#C[C@@]6(CCC[C@H](C)C6)[C@H]5C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O
InChIInChI=1S/C45H65NO11S2/c1-28-6-5-13-45(23-28)12-3-4-14-46-24-31-8-10-33(20-36(31)45)57-40-19-30-7-9-32(55-26-48)21-37(50)35(16-29-17-41(54-2)44(53)42(18-29)56-27-49)39(52)25-58-59-43(11-15-47)34(30)22-38(40)51/h17-19,22,28,31-33,35-37,39,43,46-53H,4-11,13-16,20-21,23-27H2,1-2H3/t28-,31+,32-,33-,35-,36-,37+,39+,43-,45-/m0/s1
InChIKeyXAWNMPQKIHIXGV-SXKWIPPESA-N
MW860.14 g/mol
LogP5.85
Rot. Bonds11

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

(2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol (PubChem CID 162824089) has the molecular formula C45H65NO11S2 and a molecular weight of 860.14 g/mol. Its IUPAC name is (2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol.

Molecular Properties

Compound Name(2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
PubChem CID162824089
Molecular FormulaC45H65NO11S2
Molecular Weight860.14 g/mol
Exact Mass859.40
IUPAC Name(2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-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)CSS[C@@H](CCO)c3cc(O)c(O[C@H]4CC[C@@H]5CNCCC#C[C@@]6(CCC[C@H](C)C6)[C@H]5C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O
InChIInChI=1S/C45H65NO11S2/c1-28-6-5-13-45(23-28)12-3-4-14-46-24-31-8-10-33(20-36(31)45)57-40-19-30-7-9-32(55-26-48)21-37(50)35(16-29-17-41(54-2)44(53)42(18-29)56-27-49)39(52)25-58-59-43(11-15-47)34(30)22-38(40)51/h17-19,22,28,31-33,35-37,39,43,46-53H,4-11,13-16,20-21,23-27H2,1-2H3/t28-,31+,32-,33-,35-,36-,37+,39+,43-,45-/m0/s1
InChIKeyXAWNMPQKIHIXGV-SXKWIPPESA-N
XLogP5.85
TPSA190.56 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500860.14
LogP ≤ 55.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-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,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The IUPAC name of (2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol (CID 162824089) is (2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-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,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The canonical SMILES for (2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-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)CSS[C@@H](CCO)c3cc(O)c(O[C@H]4CC[C@@H]5CNCCC#C[C@@]6(CCC[C@H](C)C6)[C@H]5C4)cc3CC[C@H](OCO)C[C@H]2O)cc(OCO)c1O.
What is the InChIKey of (2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The InChIKey is XAWNMPQKIHIXGV-SXKWIPPESA-N. The full InChI is InChI=1S/C45H65NO11S2/c1-28-6-5-13-45(23-28)12-3-4-14-46-24-31-8-10-33(20-36(31)45)57-40-19-30-7-9-32(55-26-48)21-37(50)35(16-29-17-41(54-2)44(53)42(18-29)56-27-49)39(52)25-58-59-43(11-15-47)34(30)22-38(40)51/h17-19,22,28,31-33,35-37,39,43,46-53H,4-11,13-16,20-21,23-27H2,1-2H3/t28-,31+,32-,33-,35-,36-,37+,39+,43-,45-/m0/s1.
What are the key properties of (2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
(2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol has a molecular weight of 860.14 g/mol, XLogP of 5.85, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7S,8R,10S)-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-15-[(1S,3'S,8R,9S,11S)-3'-methylspiro[3-azabicyclo[7.4.0]tridec-6-yne-8,1'-cyclohexane]-11-yl]oxy-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol is sourced from PubChem (CID 162824089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).