(8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C19H29FO2 — CID 67024658

IUPAC(8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1C[C@@H](F)[C@H]2O
InChIInChI=1S/C19H29FO2/c1-18-9-7-14-13(15(18)10-16(20)17(18)22)6-5-12-4-2-3-8-19(12,14)11-21/h4,13-17,21-22H,2-3,5-11H2,1H3/t13-,14+,15+,16-,17-,18+,19-/m1/s1
InChIKeySXHIPRWCOLMRNQ-IVBNJOGPSA-N
MW308.44 g/mol
LogP3.62
Rot. Bonds1

About (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 67024658) has the molecular formula C19H29FO2 and a molecular weight of 308.44 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
PubChem CID67024658
Molecular FormulaC19H29FO2
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name(8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1C[C@@H](F)[C@H]2O
InChIInChI=1S/C19H29FO2/c1-18-9-7-14-13(15(18)10-16(20)17(18)22)6-5-12-4-2-3-8-19(12,14)11-21/h4,13-17,21-22H,2-3,5-11H2,1H3/t13-,14+,15+,16-,17-,18+,19-/m1/s1
InChIKeySXHIPRWCOLMRNQ-IVBNJOGPSA-N
XLogP3.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 67024797
(8R,9S,10S,13S,14S,17S)-17-deuterio-10-[(S)-deuterio(hydroxy)methyl]-13-methyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 25240059
(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
(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
(7R,8R,9S,10R,13S,14S,16R,17R)-16-fluoro-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 67024829
(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,10S,13S,14S,17S)-3,3,7,7-tetradeuterio-10-(hydroxymethyl)-13-methyl-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 10708959
(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 71248212
N-[[(8S,9S,10S,13S,14S)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]methanimine
CID 22844809
(4R,8R,9S,10R,13S,14S,16R,17R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 10357941
(8S,9S,10R,13S,14S,17S)-16-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355718
(8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
CID 152652399

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 67024658) is (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1C[C@@H](F)[C@H]2O.
What is the InChIKey of (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is SXHIPRWCOLMRNQ-IVBNJOGPSA-N. The full InChI is InChI=1S/C19H29FO2/c1-18-9-7-14-13(15(18)10-16(20)17(18)22)6-5-12-4-2-3-8-19(12,14)11-21/h4,13-17,21-22H,2-3,5-11H2,1H3/t13-,14+,15+,16-,17-,18+,19-/m1/s1.
What are the key properties of (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?
(8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 308.44 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,16R,17S)-16-fluoro-10-(hydroxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 67024658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).