(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one

C20H28O4 — CID 91195571

IUPAC(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one
SMILESCO[C@]1(O)CC[C@H]2[C@@H]3C=CC4C(=O)C(O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C20H28O4/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,23)24-3/h4-5,8-9,12-16,21,23H,6-7,10-11H2,1-3H3/t12-,13+,14+,15?,16?,18-,19+,20-/m1/s1
InChIKeyOZJJYKYZKQGFPH-ZDHLWBKJSA-N
MW332.44 g/mol
LogP2.46
Rot. Bonds1

About (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one

(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one (PubChem CID 91195571) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one
PubChem CID91195571
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one
SMILESCO[C@]1(O)CC[C@H]2[C@@H]3C=CC4C(=O)C(O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C20H28O4/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,23)24-3/h4-5,8-9,12-16,21,23H,6-7,10-11H2,1-3H3/t12-,13+,14+,15?,16?,18-,19+,20-/m1/s1
InChIKeyOZJJYKYZKQGFPH-ZDHLWBKJSA-N
XLogP2.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one with MolForge

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Related Compounds

(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
(1R,2S,3S,5S,7S,10S,11R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-one
CID 163199118
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-amino-16-fluoro-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708214
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22815956
[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
CID 162623230
[(8R,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7214496
[(8S,9R,10S,13R,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11890611
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
CID 59853541
(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57222001
methyl 3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70480866
[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
CID 134338068
(8S,9R,13S,14S,17R)-17-ethynoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872384

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one (CID 91195571) is (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one is CO[C@]1(O)CC[C@H]2[C@@H]3C=CC4C(=O)C(O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one?
The InChIKey is OZJJYKYZKQGFPH-ZDHLWBKJSA-N. The full InChI is InChI=1S/C20H28O4/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,23)24-3/h4-5,8-9,12-16,21,23H,6-7,10-11H2,1-3H3/t12-,13+,14+,15?,16?,18-,19+,20-/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one?
(8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one has a molecular weight of 332.44 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-methoxy-10,13-dimethyl-5,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-4-one is sourced from PubChem (CID 91195571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).