(3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

C20H26O3 — CID 66708837

IUPAC(3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC1=C2[C@@H]3C=C[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=C[C@H](O)CC2=C1
InChIInChI=1S/C20H26O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h4-6,8,11,13-15,17,21-22H,7,9-10H2,1-3H3/t13-,14-,15-,17-,19-,20-/m0/s1
InChIKeyXHLGHUKAIGYACC-FHSQRROHSA-N
MW314.43 g/mol
LogP3.12
Rot. Bonds1

About (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

(3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 66708837) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID66708837
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC1=C2[C@@H]3C=C[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=C[C@H](O)CC2=C1
InChIInChI=1S/C20H26O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h4-6,8,11,13-15,17,21-22H,7,9-10H2,1-3H3/t13-,14-,15-,17-,19-,20-/m0/s1
InChIKeyXHLGHUKAIGYACC-FHSQRROHSA-N
XLogP3.12
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (CID 66708837) is (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is COC1=C2[C@@H]3C=C[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=C[C@H](O)CC2=C1.
What is the InChIKey of (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is XHLGHUKAIGYACC-FHSQRROHSA-N. The full InChI is InChI=1S/C20H26O3/c1-19-8-6-13(21)10-12(19)11-16(23-3)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h4-6,8,11,13-15,17,21-22H,7,9-10H2,1-3H3/t13-,14-,15-,17-,19-,20-/m0/s1.
What are the key properties of (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
(3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 314.43 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R,10R,13S,14R,17S)-7-methoxy-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 66708837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).