(8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

C22H28O3 — CID 57264087

IUPAC(8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@]2(C)C(=CC(O)O)CC[C@@H]12
InChIInChI=1S/C22H28O3/c1-13-12-22(3)14(10-19(13)23)4-6-16-17-7-5-15(11-20(24)25)21(17,2)9-8-18(16)22/h8,10-12,16-17,20,24-25H,4-7,9H2,1-3H3/t16-,17-,21+,22-/m0/s1
InChIKeyNOWIPCYLQWBWSU-QPAOKJHLSA-N
MW340.46 g/mol
LogP3.84
Rot. Bonds1

About (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 57264087) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID57264087
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@]2(C)C(=CC(O)O)CC[C@@H]12
InChIInChI=1S/C22H28O3/c1-13-12-22(3)14(10-19(13)23)4-6-16-17-7-5-15(11-20(24)25)21(17,2)9-8-18(16)22/h8,10-12,16-17,20,24-25H,4-7,9H2,1-3H3/t16-,17-,21+,22-/m0/s1
InChIKeyNOWIPCYLQWBWSU-QPAOKJHLSA-N
XLogP3.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]ethyl acetate
CID 56637100
(8S,10S,13S,14S)-1,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 70494773
(8R,10S,13S,14R)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
CID 124762025
(8S,10S,13S,14S,17S)-17-(2-hydroxypropanoyl)-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 140995342
[1-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] 2-methylpropanoate
CID 57183640
1-[(17R)-2-ethoxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxybutane-1,3-dione
CID 25216963
2-[(8S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetic acid
CID 22790502
(8S,10R,13S,14S)-10-[2-(2-hydroxyethylsulfanyl)ethyl]-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 10785642
2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]propanamide
CID 18598148
2-[(8S,10S,13R,14S,17R)-17-hydroxy-10-methyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-13-yl]acetonitrile
CID 141429216
(8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one;but-2-enedioic acid
CID 67664147

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one (CID 57264087) is (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2=CC[C@]2(C)C(=CC(O)O)CC[C@@H]12.
What is the InChIKey of (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NOWIPCYLQWBWSU-QPAOKJHLSA-N. The full InChI is InChI=1S/C22H28O3/c1-13-12-22(3)14(10-19(13)23)4-6-16-17-7-5-15(11-20(24)25)21(17,2)9-8-18(16)22/h8,10-12,16-17,20,24-25H,4-7,9H2,1-3H3/t16-,17-,21+,22-/m0/s1.
What are the key properties of (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 340.46 g/mol, XLogP of 3.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S)-17-(2,2-dihydroxyethylidene)-2,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57264087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).