15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol

C38H56O11S2 — CID 163065897

IUPAC15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
SMILESCCC1CCCC12CCC(Oc1cc3c(cc1O)C(CCO)SSCC(O)C(Cc1cc(OC)c(O)c(OCO)c1)C(O)CC(OCO)CC3)C2
InChIInChI=1S/C38H56O11S2/c1-3-25-5-4-10-38(25)11-8-27(19-38)49-33-16-24-6-7-26(47-21-40)17-30(42)29(13-23-14-34(46-2)37(45)35(15-23)48-22-41)32(44)20-50-51-36(9-12-39)28(24)18-31(33)43/h14-16,18,25-27,29-30,32,36,39-45H,3-13,17,19-22H2,1-2H3
InChIKeyJPQDWGWTKYSXHG-UHFFFAOYSA-N
MW752.99 g/mol
LogP5.62
Rot. Bonds12

About 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol

15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol (PubChem CID 163065897) has the molecular formula C38H56O11S2 and a molecular weight of 752.99 g/mol. Its IUPAC name is 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol.

Molecular Properties

Compound Name15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
PubChem CID163065897
Molecular FormulaC38H56O11S2
Molecular Weight752.99 g/mol
Exact Mass752.33
IUPAC Name15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol
SMILESCCC1CCCC12CCC(Oc1cc3c(cc1O)C(CCO)SSCC(O)C(Cc1cc(OC)c(O)c(OCO)c1)C(O)CC(OCO)CC3)C2
InChIInChI=1S/C38H56O11S2/c1-3-25-5-4-10-38(25)11-8-27(19-38)49-33-16-24-6-7-26(47-21-40)17-30(42)29(13-23-14-34(46-2)37(45)35(15-23)48-22-41)32(44)20-50-51-36(9-12-39)28(24)18-31(33)43/h14-16,18,25-27,29-30,32,36,39-45H,3-13,17,19-22H2,1-2H3
InChIKeyJPQDWGWTKYSXHG-UHFFFAOYSA-N
XLogP5.62
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 55.62
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'}

Analyze 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-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 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The IUPAC name of 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol (CID 163065897) is 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol.
What is the SMILES notation for 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The canonical SMILES for 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol is CCC1CCCC12CCC(Oc1cc3c(cc1O)C(CCO)SSCC(O)C(Cc1cc(OC)c(O)c(OCO)c1)C(O)CC(OCO)CC3)C2.
What is the InChIKey of 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
The InChIKey is JPQDWGWTKYSXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56O11S2/c1-3-25-5-4-10-38(25)11-8-27(19-38)49-33-16-24-6-7-26(47-21-40)17-30(42)29(13-23-14-34(46-2)37(45)35(15-23)48-22-41)32(44)20-50-51-36(9-12-39)28(24)18-31(33)43/h14-16,18,25-27,29-30,32,36,39-45H,3-13,17,19-22H2,1-2H3.
What are the key properties of 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol?
15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol has a molecular weight of 752.99 g/mol, XLogP of 5.62, 12 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(9-ethylspiro[4.4]nonan-3-yl)oxy-2-(2-hydroxyethyl)-7-[[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]methyl]-10-(hydroxymethoxy)-3,4-dithiabicyclo[11.4.0]heptadeca-1(17),13,15-triene-6,8,16-triol is sourced from PubChem (CID 163065897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).