(8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C19H23ClO — CID 154246822

IUPAC(8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCc1cc(Cl)cc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H23ClO/c1-11-9-12(20)10-16-13(11)3-4-15-14(16)7-8-19(2)17(15)5-6-18(19)21/h9-10,14-15,17H,3-8H2,1-2H3/t14-,15+,17-,19-/m0/s1
InChIKeyDQGFUXJNKQVBGK-HIRMHNASSA-N
MW302.84 g/mol
LogP5.07
Rot. Bonds

About (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 154246822) has the molecular formula C19H23ClO and a molecular weight of 302.84 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID154246822
Molecular FormulaC19H23ClO
Molecular Weight302.84 g/mol
Exact Mass302.14
IUPAC Name(8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCc1cc(Cl)cc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H23ClO/c1-11-9-12(20)10-16-13(11)3-4-15-14(16)7-8-19(2)17(15)5-6-18(19)21/h9-10,14-15,17H,3-8H2,1-2H3/t14-,15+,17-,19-/m0/s1
InChIKeyDQGFUXJNKQVBGK-HIRMHNASSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.84
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

bis(rhodium);(13S)-2,3,13-trimethyl-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-id-17-one
CID 59985754
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(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
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
(8S,9S,13R,14S)-3-hydroxy-13-methyl-2,4-dinitro-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 95560675
2,4-bis(bromomethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 53463481
[(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
(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22809806
(8R,9S,13S,14S)-3-hydroxy-13-methyl-2,4-bis(prop-2-enyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 102312608
(8R,9R,13S,14R)-3-hydroxy-4-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 126968552
(8R,9S,13S,14S)-3-hydroxy-13-methyl-4-trimethylsilyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23265589
(13S)-4-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3-carbonitrile
CID 71032181

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 154246822) is (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-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)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is Cc1cc(Cl)cc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DQGFUXJNKQVBGK-HIRMHNASSA-N. The full InChI is InChI=1S/C19H23ClO/c1-11-9-12(20)10-16-13(11)3-4-15-14(16)7-8-19(2)17(15)5-6-18(19)21/h9-10,14-15,17H,3-8H2,1-2H3/t14-,15+,17-,19-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 302.84 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-2-chloro-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 154246822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).