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

C19H27ClO3 — CID 69106948

IUPAC(8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione
SMILESC[C@]12CC[C@@H]3[C@@H](C(=O)CC4CC(O)CC(=O)[C@@]43C)[C@@H]1CC(Cl)C2
InChIInChI=1S/C19H27ClO3/c1-18-4-3-13-17(14(18)7-11(20)9-18)15(22)6-10-5-12(21)8-16(23)19(10,13)2/h10-14,17,21H,3-9H2,1-2H3/t10?,11?,12?,13-,14+,17-,18-,19+/m1/s1
InChIKeyFWBOKVFWGJRZIM-BLRSTOKBSA-N
MW338.88 g/mol
LogP3.36
Rot. Bonds

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

(8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione (PubChem CID 69106948) has the molecular formula C19H27ClO3 and a molecular weight of 338.88 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione
PubChem CID69106948
Molecular FormulaC19H27ClO3
Molecular Weight338.88 g/mol
Exact Mass338.16
IUPAC Name(8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione
SMILESC[C@]12CC[C@@H]3[C@@H](C(=O)CC4CC(O)CC(=O)[C@@]43C)[C@@H]1CC(Cl)C2
InChIInChI=1S/C19H27ClO3/c1-18-4-3-13-17(14(18)7-11(20)9-18)15(22)6-10-5-12(21)8-16(23)19(10,13)2/h10-14,17,21H,3-9H2,1-2H3/t10?,11?,12?,13-,14+,17-,18-,19+/m1/s1
InChIKeyFWBOKVFWGJRZIM-BLRSTOKBSA-N
XLogP3.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,5R,8R,9R,10R,13R,14R,16R)-3,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028269
(5R,8R,9R,10S,13R,14R,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 124924214
(5R,8R,9R,10S,13R,14S,16R)-16-hydroxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 125028245
(3S,5R,8S,9R,10S,13S,14S,16R)-3,16-dihydroxy-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125028153
(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
CID 59968754
(3S,5R,8S,9R,10S,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124767987
(3S,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 99566330
(3S,5R,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124911176
(3S,5S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 123237502
(3R,8R,9S,10S,13S,14S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 91521124
(3S,5R,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 102041889
(8S,9R,10S,13R,14S)-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 57251518

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione?
The IUPAC name of (8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione (CID 69106948) is (8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione.
What is the SMILES notation for (8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione?
The canonical SMILES for (8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione is C[C@]12CC[C@@H]3[C@@H](C(=O)CC4CC(O)CC(=O)[C@@]43C)[C@@H]1CC(Cl)C2.
What is the InChIKey of (8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione?
The InChIKey is FWBOKVFWGJRZIM-BLRSTOKBSA-N. The full InChI is InChI=1S/C19H27ClO3/c1-18-4-3-13-17(14(18)7-11(20)9-18)15(22)6-10-5-12(21)8-16(23)19(10,13)2/h10-14,17,21H,3-9H2,1-2H3/t10?,11?,12?,13-,14+,17-,18-,19+/m1/s1.
What are the key properties of (8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione?
(8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione has a molecular weight of 338.88 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S)-16-chloro-3-hydroxy-10,13-dimethyl-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-1,7-dione is sourced from PubChem (CID 69106948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).