(5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C25H35ClO — CID 67632622

IUPAC(5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1C[C@@H](Oc3ccc(Cl)cc3)[C@H]3CCCC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H35ClO/c1-24-13-5-7-20(24)19-16-23(27-18-10-8-17(26)9-11-18)22-6-3-4-14-25(22,2)21(19)12-15-24/h8-11,19-23H,3-7,12-16H2,1-2H3/t19-,20-,21-,22+,23+,24-,25+/m0/s1
InChIKeyWBNUFLKRULHVHE-MHVKPSTLSA-N
MW387.01 g/mol
LogP7.52
Rot. Bonds2

About (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 67632622) has the molecular formula C25H35ClO and a molecular weight of 387.01 g/mol. Its IUPAC name is (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID67632622
Molecular FormulaC25H35ClO
Molecular Weight387.01 g/mol
Exact Mass386.24
IUPAC Name(5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1C[C@@H](Oc3ccc(Cl)cc3)[C@H]3CCCC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H35ClO/c1-24-13-5-7-20(24)19-16-23(27-18-10-8-17(26)9-11-18)22-6-3-4-14-25(22,2)21(19)12-15-24/h8-11,19-23H,3-7,12-16H2,1-2H3/t19-,20-,21-,22+,23+,24-,25+/m0/s1
InChIKeyWBNUFLKRULHVHE-MHVKPSTLSA-N
XLogP7.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.01
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

(6S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile
CID 141192415
[(3R,5S,6S,8S,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99601673
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(5S,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 125028459
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;methane
CID 159071348
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;molecular hydrogen
CID 174862929
(8S,9R,10R,13S,14S)-6-benzylidene-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 57242209
(8S,9R,10R,13S,14S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57277058

Frequently Asked Questions

What is the IUPAC name of (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 67632622) is (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C[C@@]12CCC[C@H]1[C@@H]1C[C@@H](Oc3ccc(Cl)cc3)[C@H]3CCCC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is WBNUFLKRULHVHE-MHVKPSTLSA-N. The full InChI is InChI=1S/C25H35ClO/c1-24-13-5-7-20(24)19-16-23(27-18-10-8-17(26)9-11-18)22-6-3-4-14-25(22,2)21(19)12-15-24/h8-11,19-23H,3-7,12-16H2,1-2H3/t19-,20-,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 387.01 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8S,9S,10R,13S,14S)-6-(4-chlorophenoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 67632622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).