(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C22H34O — CID 67930649

IUPAC(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C22H34O/c1-4-6-15-13-16-14-17(23)8-12-22(16,3)19-9-11-21(2)10-5-7-18(21)20(15)19/h14-15,18-20H,4-13H2,1-3H3/t15-,18+,19+,20+,21+,22+/m1/s1
InChIKeyDASSVYPRHVSKPF-HHHIRMLJSA-N
MW314.51 g/mol
LogP5.93
Rot. Bonds2

About (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67930649) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID67930649
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C22H34O/c1-4-6-15-13-16-14-17(23)8-12-22(16,3)19-9-11-21(2)10-5-7-18(21)20(15)19/h14-15,18-20H,4-13H2,1-3H3/t15-,18+,19+,20+,21+,22+/m1/s1
InChIKeyDASSVYPRHVSKPF-HHHIRMLJSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

9-[(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]nonanamide
CID 57141309
(7R,8S,9S,10R,13S,14S)-7-ethanethioyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 88835575
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
(1S,10R,11S,14S,18S)-10,14-dimethylpentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 57082413
(7R)-10,13,16-trimethyl-7-propylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143419656
3-[(10R,13S)-10,13-dimethyl-17-methylidene-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-7-yl]propanoic acid
CID 142417137
(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7-[(E)-4-[(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]but-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 164622599
(7S,10R,13S,17S)-17-hydroxy-7-[(Z)-4-[(7S,10R,13S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl]but-2-enyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 46830299
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
(4aR,7S,8aS)-7-ethyl-4a,7,8-trimethyl-9-(4-methylpentyl)-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one;ethane
CID 142254799
(4aR,6aS,7S)-11-[10-[butyl(methyl)amino]oxydecyl]-7-hydroxy-4a,6a-dimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
CID 51012198

Frequently Asked Questions

What is the IUPAC name of (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 67930649) is (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DASSVYPRHVSKPF-HHHIRMLJSA-N. The full InChI is InChI=1S/C22H34O/c1-4-6-15-13-16-14-17(23)8-12-22(16,3)19-9-11-21(2)10-5-7-18(21)20(15)19/h14-15,18-20H,4-13H2,1-3H3/t15-,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 314.51 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S,9S,10R,13S,14S)-10,13-dimethyl-7-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67930649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).