(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one

C18H22O3 — CID 53320797

IUPAC(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC(=O)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-14,16-17,19,21H,4-7,9H2,1H3/t13-,14+,16+,17-,18+/m1/s1
InChIKeyUJNDUKZYFWYWJB-KSIDHJATSA-N
MW286.37 g/mol
LogP2.79
Rot. Bonds

About (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one

(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one (PubChem CID 53320797) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one
PubChem CID53320797
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC(=O)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H22O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-14,16-17,19,21H,4-7,9H2,1H3/t13-,14+,16+,17-,18+/m1/s1
InChIKeyUJNDUKZYFWYWJB-KSIDHJATSA-N
XLogP2.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one?
The IUPAC name of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one (CID 53320797) is (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one?
The canonical SMILES for (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one is C[C@]12CC[C@@H]3c4ccc(O)cc4CC(=O)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one?
The InChIKey is UJNDUKZYFWYWJB-KSIDHJATSA-N. The full InChI is InChI=1S/C18H22O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-14,16-17,19,21H,4-7,9H2,1H3/t13-,14+,16+,17-,18+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one?
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one has a molecular weight of 286.37 g/mol, XLogP of 2.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 53320797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).