(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

C20H28O3 — CID 67055785

IUPAC(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC1C=C2CC(O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(O)C=C[C@H]3[C@H]12
InChIInChI=1S/C20H28O3/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/h4-6,8,11,13-18,21-22H,7,9-10H2,1-3H3/t13?,14-,15+,16?,17?,18-,19-,20-/m0/s1
InChIKeyPAKFHPJDFRRXHZ-OFVOOYHWSA-N
MW316.44 g/mol
LogP2.85
Rot. Bonds1

About (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 67055785) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID67055785
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
SMILESCOC1C=C2CC(O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(O)C=C[C@H]3[C@H]12
InChIInChI=1S/C20H28O3/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/h4-6,8,11,13-18,21-22H,7,9-10H2,1-3H3/t13?,14-,15+,16?,17?,18-,19-,20-/m0/s1
InChIKeyPAKFHPJDFRRXHZ-OFVOOYHWSA-N
XLogP2.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol (CID 67055785) is (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is COC1C=C2CC(O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(O)C=C[C@H]3[C@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is PAKFHPJDFRRXHZ-OFVOOYHWSA-N. The full InChI is InChI=1S/C20H28O3/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/h4-6,8,11,13-18,21-22H,7,9-10H2,1-3H3/t13?,14-,15+,16?,17?,18-,19-,20-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol?
(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 316.44 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 67055785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).