(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

C19H29FO2 — CID 91600380

IUPAC(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
SMILESC[C@]12CCCC=C1CC[C@@H]1[C@H]2C(O)C[C@@]2(C)[C@H]1CCC2(O)F
InChIInChI=1S/C19H29FO2/c1-17-9-4-3-5-12(17)6-7-13-14-8-10-19(20,22)18(14,2)11-15(21)16(13)17/h5,13-16,21-22H,3-4,6-11H2,1-2H3/t13-,14-,15?,16-,17-,18-,19?/m0/s1
InChIKeyMNCWSNQYKQWROR-OEFMGZHFSA-N
MW308.44 g/mol
LogP3.97
Rot. Bonds

About (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

(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 (PubChem CID 91600380) has the molecular formula C19H29FO2 and a molecular weight of 308.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91600380
Molecular FormulaC19H29FO2
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name(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
SMILESC[C@]12CCCC=C1CC[C@@H]1[C@H]2C(O)C[C@@]2(C)[C@H]1CCC2(O)F
InChIInChI=1S/C19H29FO2/c1-17-9-4-3-5-12(17)6-7-13-14-8-10-19(20,22)18(14,2)11-15(21)16(13)17/h5,13-16,21-22H,3-4,6-11H2,1-2H3/t13-,14-,15?,16-,17-,18-,19?/m0/s1
InChIKeyMNCWSNQYKQWROR-OEFMGZHFSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(8S,9S,10R,11R,13S,14S,16R,17S)-16-fluoro-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
CID 67024757
(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
CID 90866358
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(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
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 87879910
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
CID 54517873
CID 54517873
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
(8R,9R,10S,11S,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162804837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCCC=C1CC[C@@H]1[C@H]2C(O)C[C@@]2(C)[C@H]1CCC2(O)F.
What is the InChIKey of (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?
The InChIKey is MNCWSNQYKQWROR-OEFMGZHFSA-N. The full InChI is InChI=1S/C19H29FO2/c1-17-9-4-3-5-12(17)6-7-13-14-8-10-19(20,22)18(14,2)11-15(21)16(13)17/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,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?
(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 has a molecular weight of 308.44 g/mol, XLogP of 3.97, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91600380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).