(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C18H26O — CID 155350146

IUPAC(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3[C@H]4CCC=C[C@H]4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H26O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2,4,12-16H,3,5-11H2,1H3/t12-,13-,14+,15+,16-,18-/m0/s1
InChIKeyVDFDJRSJAXWUGD-MTLKIPAASA-N
MW258.40 g/mol
LogP4.37
Rot. Bonds

About (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 155350146) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID155350146
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3[C@H]4CCC=C[C@H]4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C18H26O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2,4,12-16H,3,5-11H2,1H3/t12-,13-,14+,15+,16-,18-/m0/s1
InChIKeyVDFDJRSJAXWUGD-MTLKIPAASA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(1R,2S,6Z,10R,11S,15S)-2,15-dimethyltricyclo[8.7.0.011,15]heptadec-6-ene-5,14-dione
CID 102029898
(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione
CID 11673656
(4S,5S,8R,9S,10R,13S,14S)-4-methoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155350133
(5R,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11097694
(5S,8R,9S,10R,13S,14S)-13-methyl-17-oxo-1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 10108075
(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
ethane;13-methyl-3-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 155752586
(3R,5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 146659837
(3R,5R,8R,9R,10S,13S,14S)-1,1-dideuterio-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 91193835
(3S,5R,8R,9S,10R,13S,14S)-3-hydroxy-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthren-17-one
CID 169441820
(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
CID 166042235
(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;molecular hydrogen
CID 145130065

Frequently Asked Questions

What is the IUPAC name of (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 155350146) is (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3[C@H]4CCC=C[C@H]4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is VDFDJRSJAXWUGD-MTLKIPAASA-N. The full InChI is InChI=1S/C18H26O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2,4,12-16H,3,5-11H2,1H3/t12-,13-,14+,15+,16-,18-/m0/s1.
What are the key properties of (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?
(5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 258.40 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,9R,10S,13S,14S)-13-methyl-2,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 155350146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).