(8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol

C19H27ClO3 — CID 69457535

IUPAC(8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3CC(O)(O)C(O)=C[C@]3(C)[C@@]1(Cl)CC2
InChIInChI=1S/C19H27ClO3/c1-16-7-3-4-13(16)14-6-5-12-10-19(22,23)15(21)11-17(12,2)18(14,20)9-8-16/h5-6,11-14,21-23H,3-4,7-10H2,1-2H3/t12?,13-,14-,16-,17-,18+/m0/s1
InChIKeyAOSIGSCKTRQBMP-DNQRXAAZSA-N
MW338.88 g/mol
LogP3.90
Rot. Bonds

About (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol

(8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol (PubChem CID 69457535) has the molecular formula C19H27ClO3 and a molecular weight of 338.88 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol
PubChem CID69457535
Molecular FormulaC19H27ClO3
Molecular Weight338.88 g/mol
Exact Mass338.16
IUPAC Name(8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3CC(O)(O)C(O)=C[C@]3(C)[C@@]1(Cl)CC2
InChIInChI=1S/C19H27ClO3/c1-16-7-3-4-13(16)14-6-5-12-10-19(22,23)15(21)11-17(12,2)18(14,20)9-8-16/h5-6,11-14,21-23H,3-4,7-10H2,1-2H3/t12?,13-,14-,16-,17-,18+/m0/s1
InChIKeyAOSIGSCKTRQBMP-DNQRXAAZSA-N
XLogP3.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol with MolForge

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Related Compounds

(8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol
CID 69493837
(4S,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143298757
(7S,8S,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-5H-cyclopenta[a]phenanthrene-2,3-diol
CID 69492537
(1R,2S,6S)-6-methylbicyclo[4.1.0]heptan-2-ol
CID 10931443
(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
CID 91495374
4-[[(3R,8S,9R,10S,13S,14S)-9-chloro-10,13-dimethyl-3,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 54210208
(3S,5R,8S,9R,10R,13S,14S)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11877540
7a-methyl-1,2,3,3a,4,7-hexahydroinden-4-ol
CID 72993379
3-tert-butyl-1-methylcyclohexan-1-ol
CID 58395164
(3S,4aS,5S,8aR)-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-ol
CID 44559304
(2R,3R,5S,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-2,3-diol
CID 52947587
actinium;13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 22950890

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol?
The IUPAC name of (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol (CID 69457535) is (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol.
What is the SMILES notation for (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol?
The canonical SMILES for (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol is C[C@@]12CCC[C@H]1[C@@H]1C=CC3CC(O)(O)C(O)=C[C@]3(C)[C@@]1(Cl)CC2.
What is the InChIKey of (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol?
The InChIKey is AOSIGSCKTRQBMP-DNQRXAAZSA-N. The full InChI is InChI=1S/C19H27ClO3/c1-16-7-3-4-13(16)14-6-5-12-10-19(22,23)15(21)11-17(12,2)18(14,20)9-8-16/h5-6,11-14,21-23H,3-4,7-10H2,1-2H3/t12?,13-,14-,16-,17-,18+/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol?
(8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol has a molecular weight of 338.88 g/mol, XLogP of 3.90, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol is sourced from PubChem (CID 69457535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).