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

C19H29FO2 — CID 67024655

IUPAC(8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol
SMILESC[C@]12CCCC(O)C1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)F
InChIInChI=1S/C19H29FO2/c1-17-9-3-4-16(21)15(17)6-5-12-13(17)7-10-18(2)14(12)8-11-19(18,20)22/h6,12-14,16,21-22H,3-5,7-11H2,1-2H3/t12-,13-,14+,16?,17-,18+,19?/m1/s1
InChIKeyOCMPWLJQRGNLIO-NKXQPKIISA-N
MW308.44 g/mol
LogP3.97
Rot. Bonds

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

(8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol (PubChem CID 67024655) has the molecular formula C19H29FO2 and a molecular weight of 308.44 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol
PubChem CID67024655
Molecular FormulaC19H29FO2
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name(8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol
SMILESC[C@]12CCCC(O)C1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)F
InChIInChI=1S/C19H29FO2/c1-17-9-3-4-16(21)15(17)6-5-12-13(17)7-10-18(2)14(12)8-11-19(18,20)22/h6,12-14,16,21-22H,3-5,7-11H2,1-2H3/t12-,13-,14+,16?,17-,18+,19?/m1/s1
InChIKeyOCMPWLJQRGNLIO-NKXQPKIISA-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 (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol with MolForge

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Related Compounds

(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
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 91280045
(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
(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
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721
(3S,4S,8R,9S,10R,13S,14S,16R,17S)-17-(2-chloroethynyl)-4-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 69250370
(8R,9R,10R,13S,14S)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359505
(8R,9S,10R,13S,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70359504
1-[(1R,4aS,4bR,8S,10aR,10bS,12aS)-1,8-dihydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-2H-chrysen-1-yl]ethanone
CID 71405190
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91425385
10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4,17-triol
CID 621802
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol (CID 67024655) is (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol is C[C@]12CCCC(O)C1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)F.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol?
The InChIKey is OCMPWLJQRGNLIO-NKXQPKIISA-N. The full InChI is InChI=1S/C19H29FO2/c1-17-9-3-4-16(21)15(17)6-5-12-13(17)7-10-18(2)14(12)8-11-19(18,20)22/h6,12-14,16,21-22H,3-5,7-11H2,1-2H3/t12-,13-,14+,16?,17-,18+,19?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol?
(8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-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 (8R,9R,10R,13S,14S)-17-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-4,17-diol is sourced from PubChem (CID 67024655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).