(17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one

C21H32O — CID 144732745

IUPAC(17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC/C=C1/CCC2C3CCC4CC(=O)C(C)CC4C3CCC12C
InChIInChI=1S/C21H32O/c1-4-15-6-8-19-17-7-5-14-12-20(22)13(2)11-18(14)16(17)9-10-21(15,19)3/h4,13-14,16-19H,5-12H2,1-3H3/b15-4-
InChIKeyUCMUAEMIDUDDBP-TVPGTPATSA-N
MW300.49 g/mol
LogP5.40
Rot. Bonds

About (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one

(17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 144732745) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID144732745
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC/C=C1/CCC2C3CCC4CC(=O)C(C)CC4C3CCC12C
InChIInChI=1S/C21H32O/c1-4-15-6-8-19-17-7-5-14-12-20(22)13(2)11-18(14)16(17)9-10-21(15,19)3/h4,13-14,16-19H,5-12H2,1-3H3/b15-4-
InChIKeyUCMUAEMIDUDDBP-TVPGTPATSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(17Z)-17-ethylidene-2,3,13-trimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144966300
ethane;(17Z)-17-ethylidene-3,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142612946
sodium;(3S,5R,8R,9R,10S,13S,14S)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydride;(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 161209856
(3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 171642582
[(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 155385033
(3R,5R,8R,9R,13S,14S,17Z)-17-ethylidene-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]
CID 144732573
(5S,8R,9R,10S,13S,14R,17Z)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 163970947
(5S,8R,9R,10S,13S,14S)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 158046176
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
(3R,10S,13S)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159039763
(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 86298012
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066

Frequently Asked Questions

What is the IUPAC name of (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 144732745) is (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one is C/C=C1/CCC2C3CCC4CC(=O)C(C)CC4C3CCC12C.
What is the InChIKey of (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UCMUAEMIDUDDBP-TVPGTPATSA-N. The full InChI is InChI=1S/C21H32O/c1-4-15-6-8-19-17-7-5-14-12-20(22)13(2)11-18(14)16(17)9-10-21(15,19)3/h4,13-14,16-19H,5-12H2,1-3H3/b15-4-.
What are the key properties of (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one?
(17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 300.49 g/mol, XLogP of 5.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 144732745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).