(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione

C20H24O2 — CID 150215252

IUPAC(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione
SMILESC=C1C(=O)[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C20H24O2/c1-12-16-11-13(21)6-10-20(16,3)15-7-9-19(2)8-4-5-14(19)17(15)18(12)22/h6,10-11,14-15,17H,1,4-5,7-9H2,2-3H3/t14-,15-,17-,19-,20+/m0/s1
InChIKeyFSILFAXSMFKVGF-NHQOTNMQSA-N
MW296.41 g/mol
LogP4.03
Rot. Bonds

About (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione

(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione (PubChem CID 150215252) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione
PubChem CID150215252
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione
SMILESC=C1C(=O)[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C20H24O2/c1-12-16-11-13(21)6-10-20(16,3)15-7-9-19(2)8-4-5-14(19)17(15)18(12)22/h6,10-11,14-15,17H,1,4-5,7-9H2,2-3H3/t14-,15-,17-,19-,20+/m0/s1
InChIKeyFSILFAXSMFKVGF-NHQOTNMQSA-N
XLogP4.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione with MolForge

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Related Compounds

(7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57071157
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,6,7-trione
CID 70926703
(8R,10S,14R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 176519887
(10R)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 66613097
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 25171222
(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-3-one
CID 71777561
(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,7-dione
CID 102428341
(8R,9S,10R,13S,14S)-17-hydrazinylidene-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 123379741
(8S,9S,10R,13S,14S)-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 22842444
16,16-dideuterio-6-(dideuterio(113C)methylidene)-10,13-dimethyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,17-dione
CID 154812408
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,6-dione
CID 102236914
(8S,9S,10R,13S,14S)-3-(azetidin-3-yloxyimino)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,7-dione
CID 140542513

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione?
The IUPAC name of (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione (CID 150215252) is (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione?
The canonical SMILES for (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione is C=C1C(=O)[C@H]2[C@@H]3CCC[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione?
The InChIKey is FSILFAXSMFKVGF-NHQOTNMQSA-N. The full InChI is InChI=1S/C20H24O2/c1-12-16-11-13(21)6-10-20(16,3)15-7-9-19(2)8-4-5-14(19)17(15)18(12)22/h6,10-11,14-15,17H,1,4-5,7-9H2,2-3H3/t14-,15-,17-,19-,20+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione?
(8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione has a molecular weight of 296.41 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7-dione is sourced from PubChem (CID 150215252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).