(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol

C19H29FO2 — CID 140995893

IUPAC(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol
SMILESC[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC[C@H]2O
InChIInChI=1S/C19H29FO2/c1-17-11-16(22)19(20)14(13(17)8-9-15(17)21)7-6-12-5-3-4-10-18(12,19)2/h5,13-16,21-22H,3-4,6-11H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1
InChIKeyPTOZUGLNLOFKHJ-JUKXBMAYSA-N
MW308.44 g/mol
LogP3.76
Rot. Bonds

About (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol (PubChem CID 140995893) has the molecular formula C19H29FO2 and a molecular weight of 308.44 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol
PubChem CID140995893
Molecular FormulaC19H29FO2
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol
SMILESC[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC[C@H]2O
InChIInChI=1S/C19H29FO2/c1-17-11-16(22)19(20)14(13(17)8-9-15(17)21)7-6-12-5-3-4-10-18(12,19)2/h5,13-16,21-22H,3-4,6-11H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1
InChIKeyPTOZUGLNLOFKHJ-JUKXBMAYSA-N
XLogP3.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol with MolForge

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Related Compounds

(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70527239
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
(8S,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-11,17-diol
CID 91600380
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70022447
8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 11194541
17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3899565
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526504
(8S,9S,10S,11S,13S,14R,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53315142
9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 630294
13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 2825522

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol?
The IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol (CID 140995893) is (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol is C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1CC[C@H]2O.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol?
The InChIKey is PTOZUGLNLOFKHJ-JUKXBMAYSA-N. The full InChI is InChI=1S/C19H29FO2/c1-17-11-16(22)19(20)14(13(17)8-9-15(17)21)7-6-12-5-3-4-10-18(12,19)2/h5,13-16,21-22H,3-4,6-11H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol?
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol has a molecular weight of 308.44 g/mol, XLogP of 3.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-10,13-dimethyl-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,17-diol is sourced from PubChem (CID 140995893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).