(8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C19H25ClO3 — CID 162345579

IUPAC(8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC(Cl)[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C19H25ClO3/c1-18-9-14(22)17-12(13(18)5-6-16(18)23)4-3-10-7-11(21)8-15(20)19(10,17)2/h7,12-15,17,22H,3-6,8-9H2,1-2H3/t12-,13-,14?,15?,17+,18-,19+/m0/s1
InChIKeyWAAAKWBZNKMMHX-UETZWZNOSA-N
MW336.86 g/mol
LogP3.28
Rot. Bonds

About (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 162345579) has the molecular formula C19H25ClO3 and a molecular weight of 336.86 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID162345579
Molecular FormulaC19H25ClO3
Molecular Weight336.86 g/mol
Exact Mass336.15
IUPAC Name(8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC(Cl)[C@@]43C)[C@@H]1CCC2=O
InChIInChI=1S/C19H25ClO3/c1-18-9-14(22)17-12(13(18)5-6-16(18)23)4-3-10-7-11(21)8-15(20)19(10,17)2/h7,12-15,17,22H,3-6,8-9H2,1-2H3/t12-,13-,14?,15?,17+,18-,19+/m0/s1
InChIKeyWAAAKWBZNKMMHX-UETZWZNOSA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(10R,11S,13S)-3,11-dihydroxy-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129201691
(8S,9S,10R,13S,14S)-11-hydroxy-10,13-dimethyl-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthrene-3,17-dione
CID 155211749
(5S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 121291922
(8S,9S,10R,11S,13S,14S)-11-hydroxy-3,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 129389425
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-10,13-dimethyl-17-propylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167532189
(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-2,17-dione
CID 134881366
1-hexyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 78141075
(10R,13S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51024857
(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70584008

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 162345579) is (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)CC(Cl)[C@@]43C)[C@@H]1CCC2=O.
What is the InChIKey of (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WAAAKWBZNKMMHX-UETZWZNOSA-N. The full InChI is InChI=1S/C19H25ClO3/c1-18-9-14(22)17-12(13(18)5-6-16(18)23)4-3-10-7-11(21)8-15(20)19(10,17)2/h7,12-15,17,22H,3-6,8-9H2,1-2H3/t12-,13-,14?,15?,17+,18-,19+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 336.86 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-1-chloro-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 162345579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).