(8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol

C19H29FO2 — CID 67024931

IUPAC(8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CCCC(O)(O)[C@@]43C)[C@@H]1C[C@@H](F)C2
InChIInChI=1S/C19H29FO2/c1-17-9-7-15-14(16(17)10-13(20)11-17)6-5-12-4-3-8-19(21,22)18(12,15)2/h5,13-16,21-22H,3-4,6-11H2,1-2H3/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyNSFHPPGRUDSKBR-LMMHAMTPSA-N
MW308.44 g/mol
LogP3.97
Rot. Bonds

About (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol

(8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol (PubChem CID 67024931) has the molecular formula C19H29FO2 and a molecular weight of 308.44 g/mol. Its IUPAC name is (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol.

Molecular Properties

Compound Name(8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol
PubChem CID67024931
Molecular FormulaC19H29FO2
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name(8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CCCC(O)(O)[C@@]43C)[C@@H]1C[C@@H](F)C2
InChIInChI=1S/C19H29FO2/c1-17-9-7-15-14(16(17)10-13(20)11-17)6-5-12-4-3-8-19(21,22)18(12,15)2/h5,13-16,21-22H,3-4,6-11H2,1-2H3/t13-,14-,15+,16+,17-,18+/m1/s1
InChIKeyNSFHPPGRUDSKBR-LMMHAMTPSA-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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol with MolForge

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Related Compounds

(8S,9S,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-3,4,7,8,9,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-11-one
CID 67107220
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1,7-triol
CID 90949585
(8R,9R,10R,13R,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-12,17-diol
CID 91376618
(3S,8S,9S,10R,13S,14S)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54476050
(8S,9R,10R,13R,14S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 56980033
(10aR)-10a,12a-dimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
CID 142186693
(8S,9S,10R,13R,14S,16R)-16-hydroxy-2,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70436188
[(8S,9S,10R,13S,14S,17R)-17-acetyl-1-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
CID 70538657
(3S,8S,9R,10R,13S,14R)-3-[[(3S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574495
(3R,8S,9R,10R,13S,14R)-3-[[(3R,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99574492
1-(1,1,3-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 68753674
(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 67025032

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol?
The IUPAC name of (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol (CID 67024931) is (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol.
What is the SMILES notation for (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol?
The canonical SMILES for (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol is C[C@]12CC[C@H]3[C@@H](CC=C4CCCC(O)(O)[C@@]43C)[C@@H]1C[C@@H](F)C2.
What is the InChIKey of (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol?
The InChIKey is NSFHPPGRUDSKBR-LMMHAMTPSA-N. The full InChI is InChI=1S/C19H29FO2/c1-17-9-7-15-14(16(17)10-13(20)11-17)6-5-12-4-3-8-19(21,22)18(12,15)2/h5,13-16,21-22H,3-4,6-11H2,1-2H3/t13-,14-,15+,16+,17-,18+/m1/s1.
What are the key properties of (8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol?
(8S,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-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,9S,10R,13R,14S,16R)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1,1-diol is sourced from PubChem (CID 67024931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).