2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone

C21H30O — CID 91368355

IUPAC2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone
SMILESC[C@@H]1CC2=C(CCCC2)[C@H]2CC[C@]3(C)[C@H](C=C=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H30O/c1-14-13-15-5-3-4-6-17(15)18-9-11-21(2)16(10-12-22)7-8-19(21)20(14)18/h10,14,16,18-20H,3-9,11,13H2,1-2H3/t14-,16+,18-,19+,20-,21-/m1/s1
InChIKeyPPEZWULPDSPUKL-RPNQKPKCSA-N
MW298.47 g/mol
LogP5.34
Rot. Bonds1

About 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone

2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone (PubChem CID 91368355) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone.

Molecular Properties

Compound Name2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone
PubChem CID91368355
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone
SMILESC[C@@H]1CC2=C(CCCC2)[C@H]2CC[C@]3(C)[C@H](C=C=O)CC[C@H]3[C@H]12
InChIInChI=1S/C21H30O/c1-14-13-15-5-3-4-6-17(15)18-9-11-21(2)16(10-12-22)7-8-19(21)20(14)18/h10,14,16,18-20H,3-9,11,13H2,1-2H3/t14-,16+,18-,19+,20-,21-/m1/s1
InChIKeyPPEZWULPDSPUKL-RPNQKPKCSA-N
XLogP5.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 170257441
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162
potassium;(7R,8R,9R,13S)-7,13-dimethyl-3-methylidene-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;hydroxide
CID 70146214
3-methoxy-7,13-dimethyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 22316488
(7R,8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124519220
(7R,9S,13S,14S)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154825461
calcium;(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;hydride
CID 173181448
[(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 71749376
[(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 102041884
(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 71752567
(7R,13S)-3-(hydroxymethyl)-3-methoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70665717

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone?
The IUPAC name of 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone (CID 91368355) is 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone.
What is the SMILES notation for 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone?
The canonical SMILES for 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone is C[C@@H]1CC2=C(CCCC2)[C@H]2CC[C@]3(C)[C@H](C=C=O)CC[C@H]3[C@H]12.
What is the InChIKey of 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone?
The InChIKey is PPEZWULPDSPUKL-RPNQKPKCSA-N. The full InChI is InChI=1S/C21H30O/c1-14-13-15-5-3-4-6-17(15)18-9-11-21(2)16(10-12-22)7-8-19(21)20(14)18/h10,14,16,18-20H,3-9,11,13H2,1-2H3/t14-,16+,18-,19+,20-,21-/m1/s1.
What are the key properties of 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone?
2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone has a molecular weight of 298.47 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R,8S,9S,13S,14S,17S)-7,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethenone is sourced from PubChem (CID 91368355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).