2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C24H34O2 — CID 91350932

IUPAC2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC(C)(C)C=C1CC2(C)C(=CC1=O)CCC1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C24H34O2/c1-22(2,3)13-15-14-24(5)16(12-20(15)25)6-7-17-18-8-9-21(26)23(18,4)11-10-19(17)24/h12-13,17-19H,6-11,14H2,1-5H3
InChIKeyQJTJPHYWLWFQHU-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.67
Rot. Bonds

About 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 91350932) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID91350932
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCC(C)(C)C=C1CC2(C)C(=CC1=O)CCC1C3CCC(=O)C3(C)CCC12
InChIInChI=1S/C24H34O2/c1-22(2,3)13-15-14-24(5)16(12-20(15)25)6-7-17-18-8-9-21(26)23(18,4)11-10-19(17)24/h12-13,17-19H,6-11,14H2,1-5H3
InChIKeyQJTJPHYWLWFQHU-UHFFFAOYSA-N
XLogP5.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(2E,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-(2,2,2-trifluoroethylidene)-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11026997
(8R,9S,10R,13S,14S)-1,1,13-trimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 88801345
(8R,9R,10S,13S,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 6545498
(8R,9R,10S,13R,14R)-13-methyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 908526
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
(8R,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54293074
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(2R,8R,9S,10R,13S,14S)-10,13-dimethyl-2-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14408590
2-(2,2-dimethylpropanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 91051461
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378166

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 91350932) is 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is CC(C)(C)C=C1CC2(C)C(=CC1=O)CCC1C3CCC(=O)C3(C)CCC12.
What is the InChIKey of 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is QJTJPHYWLWFQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-22(2,3)13-15-14-24(5)16(12-20(15)25)6-7-17-18-8-9-21(26)23(18,4)11-10-19(17)24/h12-13,17-19H,6-11,14H2,1-5H3.
What are the key properties of 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?
2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 354.53 g/mol, XLogP of 5.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylidene)-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 91350932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).