(3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C18H24O2 — CID 23387676

IUPAC(3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3C(=CCC4=C3CC[C@@H](O)C4)[C@@H]1CCC2=O
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h4,12,14,16,19H,2-3,5-10H2,1H3/t12-,14-,16+,18+/m1/s1
InChIKeyUNYPXZNGHBPEPQ-CAGXHZNZSA-N
MW272.39 g/mol
LogP3.55
Rot. Bonds

About (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 23387676) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID23387676
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3C(=CCC4=C3CC[C@@H](O)C4)[C@@H]1CCC2=O
InChIInChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h4,12,14,16,19H,2-3,5-10H2,1H3/t12-,14-,16+,18+/m1/s1
InChIKeyUNYPXZNGHBPEPQ-CAGXHZNZSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 23387676) is (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3C(=CCC4=C3CC[C@@H](O)C4)[C@@H]1CCC2=O.
What is the InChIKey of (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is UNYPXZNGHBPEPQ-CAGXHZNZSA-N. The full InChI is InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h4,12,14,16,19H,2-3,5-10H2,1H3/t12-,14-,16+,18+/m1/s1.
What are the key properties of (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 272.39 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 23387676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).