(8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C28H32O2 — CID 146164900

IUPAC(8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccccc1C/C=C/c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H32O2/c1-28-17-16-23-22-12-10-19(6-5-8-20-7-3-4-9-26(20)30-2)18-21(22)11-13-24(23)25(28)14-15-27(28)29/h3-7,9-10,12,18,23-25H,8,11,13-17H2,1-2H3/b6-5+/t23-,24-,25+,28+/m1/s1
InChIKeyKJMMKUIMNAXEMR-WXQVXRCBSA-N
MW400.56 g/mol
LogP6.38
Rot. Bonds4

About (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 146164900) has the molecular formula C28H32O2 and a molecular weight of 400.56 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID146164900
Molecular FormulaC28H32O2
Molecular Weight400.56 g/mol
Exact Mass400.24
IUPAC Name(8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccccc1C/C=C/c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C28H32O2/c1-28-17-16-23-22-12-10-19(6-5-8-20-7-3-4-9-26(20)30-2)18-21(22)11-13-24(23)25(28)14-15-27(28)29/h3-7,9-10,12,18,23-25H,8,11,13-17H2,1-2H3/b6-5+/t23-,24-,25+,28+/m1/s1
InChIKeyKJMMKUIMNAXEMR-WXQVXRCBSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl](211At)astatine-211
CID 166025844
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(8R,9S,13S,14S)-13-methyl-3-[(S)-methylsulfinyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 130405353
(8R,9S,13S,14S)-13-methyl-3-[(E)-2-[(4-methylphenyl)sulfonimidoyl]ethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 163201553
(8R,9S,13S,14S)-13-methyl-3-(2-phenylethynyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 135030788
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
(8R,9S,13S,14S)-3-(methoxymethylsulfanyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54414802
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(13S)-13-methyl-3-prop-2-enoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 19590392
(8R,9S,13S,14R)-3-(hydroxymethyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 129437989
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 146164900) is (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccccc1C/C=C/c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is KJMMKUIMNAXEMR-WXQVXRCBSA-N. The full InChI is InChI=1S/C28H32O2/c1-28-17-16-23-22-12-10-19(6-5-8-20-7-3-4-9-26(20)30-2)18-21(22)11-13-24(23)25(28)14-15-27(28)29/h3-7,9-10,12,18,23-25H,8,11,13-17H2,1-2H3/b6-5+/t23-,24-,25+,28+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 400.56 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-[(E)-3-(2-methoxyphenyl)prop-1-enyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 146164900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).