(8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C22H32O3 — CID 154237422

IUPAC(8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1=CCO
InChIInChI=1S/C22H32O3/c1-13-10-18-16-5-4-14-11-15(24)6-8-21(14,2)20(16)19(25)12-22(18,3)17(13)7-9-23/h7,11,13,16,18-20,23,25H,4-6,8-10,12H2,1-3H3/t13-,16+,18+,19+,20-,21+,22-/m1/s1
InChIKeyYGEBRUUIEJHKGB-CYRPCOILSA-N
MW344.50 g/mol
LogP3.65
Rot. Bonds1

About (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 154237422) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID154237422
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1=CCO
InChIInChI=1S/C22H32O3/c1-13-10-18-16-5-4-14-11-15(24)6-8-21(14,2)20(16)19(25)12-22(18,3)17(13)7-9-23/h7,11,13,16,18-20,23,25H,4-6,8-10,12H2,1-3H3/t13-,16+,18+,19+,20-,21+,22-/m1/s1
InChIKeyYGEBRUUIEJHKGB-CYRPCOILSA-N
XLogP3.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10R,13S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51024857
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-10,13-dimethyl-17-propylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167532189
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4588595
(8S,9S,10R,13S,14S)-16-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
CID 154128871
N-[(1E)-2-hydroxy-1-[(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]ethyl]formamide
CID 10894055
17-acetyl-11,16-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 618964
(6R,8S,9S,10R,11S,13S,14S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99572857
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 154237422) is (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1=CCO.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YGEBRUUIEJHKGB-CYRPCOILSA-N. The full InChI is InChI=1S/C22H32O3/c1-13-10-18-16-5-4-14-11-15(24)6-8-21(14,2)20(16)19(25)12-22(18,3)17(13)7-9-23/h7,11,13,16,18-20,23,25H,4-6,8-10,12H2,1-3H3/t13-,16+,18+,19+,20-,21+,22-/m1/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 344.50 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,16R)-11-hydroxy-17-(2-hydroxyethylidene)-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154237422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).