(8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione

C19H24O3 — CID 56990859

IUPAC(8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione
SMILESCC[C@]12CC(=O)[C@H]3[C@@H](CC=C4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C19H24O3/c1-2-19-10-16(21)18-13-6-4-12(20)9-11(13)3-5-14(18)15(19)7-8-17(19)22/h3,13-15,18H,2,4-10H2,1H3/t13-,14-,15-,18+,19-/m0/s1
InChIKeyIAXFAOPKAMFSOB-QERJWTBHSA-N
MW300.40 g/mol
LogP3.27
Rot. Bonds1

About (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione

(8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione (PubChem CID 56990859) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione
PubChem CID56990859
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione
SMILESCC[C@]12CC(=O)[C@H]3[C@@H](CC=C4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C19H24O3/c1-2-19-10-16(21)18-13-6-4-12(20)9-11(13)3-5-14(18)15(19)7-8-17(19)22/h3,13-15,18H,2,4-10H2,1H3/t13-,14-,15-,18+,19-/m0/s1
InChIKeyIAXFAOPKAMFSOB-QERJWTBHSA-N
XLogP3.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione?
The IUPAC name of (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione (CID 56990859) is (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione.
What is the SMILES notation for (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione?
The canonical SMILES for (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione is CC[C@]12CC(=O)[C@H]3[C@@H](CC=C4CC(=O)CC[C@@H]43)[C@@H]1CCC2=O.
What is the InChIKey of (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione?
The InChIKey is IAXFAOPKAMFSOB-QERJWTBHSA-N. The full InChI is InChI=1S/C19H24O3/c1-2-19-10-16(21)18-13-6-4-12(20)9-11(13)3-5-14(18)15(19)7-8-17(19)22/h3,13-15,18H,2,4-10H2,1H3/t13-,14-,15-,18+,19-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione?
(8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione has a molecular weight of 300.40 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-13-ethyl-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11,17-trione is sourced from PubChem (CID 56990859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).