[4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate

C29H46O7 — CID 71593683

IUPAC[4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate
SMILESCC(=O)OC(C(C)C(C)C(C)(C)O)C1OC12C(O)CC1C3CCC4CC(=O)CCC4C3CCC12CO
InChIInChI=1S/C29H46O7/c1-15(16(2)27(4,5)34)25(35-17(3)31)26-29(36-26)24(33)13-23-22-8-6-18-12-19(32)7-9-20(18)21(22)10-11-28(23,29)14-30/h15-16,18,20-26,30,33-34H,6-14H2,1-5H3
InChIKeySICQAFSTIAEMDU-UHFFFAOYSA-N
MW506.68 g/mol
LogP3.26
Rot. Bonds6

About [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate

[4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate (PubChem CID 71593683) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate
PubChem CID71593683
Molecular FormulaC29H46O7
Molecular Weight506.68 g/mol
Exact Mass506.32
IUPAC Name[4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate
SMILESCC(=O)OC(C(C)C(C)C(C)(C)O)C1OC12C(O)CC1C3CCC4CC(=O)CCC4C3CCC12CO
InChIInChI=1S/C29H46O7/c1-15(16(2)27(4,5)34)25(35-17(3)31)26-29(36-26)24(33)13-23-22-8-6-18-12-19(32)7-9-20(18)21(22)10-11-28(23,29)14-30/h15-16,18,20-26,30,33-34H,6-14H2,1-5H3
InChIKeySICQAFSTIAEMDU-UHFFFAOYSA-N
XLogP3.26
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate?
The IUPAC name of [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate (CID 71593683) is [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate.
What is the SMILES notation for [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate?
The canonical SMILES for [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate is CC(=O)OC(C(C)C(C)C(C)(C)O)C1OC12C(O)CC1C3CCC4CC(=O)CCC4C3CCC12CO.
What is the InChIKey of [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate?
The InChIKey is SICQAFSTIAEMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O7/c1-15(16(2)27(4,5)34)25(35-17(3)31)26-29(36-26)24(33)13-23-22-8-6-18-12-19(32)7-9-20(18)21(22)10-11-28(23,29)14-30/h15-16,18,20-26,30,33-34H,6-14H2,1-5H3.
What are the key properties of [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate?
[4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate has a molecular weight of 506.68 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-1-[16-hydroxy-13-(hydroxymethyl)-3-oxospiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-yl]-2,3,4-trimethylpentyl] acetate is sourced from PubChem (CID 71593683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).