(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

C25H35FO2 — CID 57201854

IUPAC(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CCC(O)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccc(F)cc3)CC[C@@]12O
InChIInChI=1S/C25H35FO2/c1-23-12-9-19(27)15-17(23)5-8-22-21(23)10-13-24(2)20(11-14-25(22,24)28)16-3-6-18(26)7-4-16/h3-4,6-7,17,19-22,27-28H,5,8-15H2,1-2H3/t17?,19?,20?,21-,22-,23+,24-,25-/m1/s1
InChIKeyQYORBNNRHYWILS-MMADVANDSA-N
MW386.55 g/mol
LogP5.43
Rot. Bonds1

About (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol

(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (PubChem CID 57201854) has the molecular formula C25H35FO2 and a molecular weight of 386.55 g/mol. Its IUPAC name is (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.

Molecular Properties

Compound Name(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
PubChem CID57201854
Molecular FormulaC25H35FO2
Molecular Weight386.55 g/mol
Exact Mass386.26
IUPAC Name(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
SMILESC[C@]12CCC(O)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccc(F)cc3)CC[C@@]12O
InChIInChI=1S/C25H35FO2/c1-23-12-9-19(27)15-17(23)5-8-22-21(23)10-13-24(2)20(11-14-25(22,24)28)16-3-6-18(26)7-4-16/h3-4,6-7,17,19-22,27-28H,5,8-15H2,1-2H3/t17?,19?,20?,21-,22-,23+,24-,25-/m1/s1
InChIKeyQYORBNNRHYWILS-MMADVANDSA-N
XLogP5.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.55
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The IUPAC name of (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol (CID 57201854) is (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol.
What is the SMILES notation for (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The canonical SMILES for (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is C[C@]12CCC(O)CC1CC[C@@H]1[C@H]2CC[C@]2(C)C(c3ccc(F)cc3)CC[C@@]12O.
What is the InChIKey of (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
The InChIKey is QYORBNNRHYWILS-MMADVANDSA-N. The full InChI is InChI=1S/C25H35FO2/c1-23-12-9-19(27)15-17(23)5-8-22-21(23)10-13-24(2)20(11-14-25(22,24)28)16-3-6-18(26)7-4-16/h3-4,6-7,17,19-22,27-28H,5,8-15H2,1-2H3/t17?,19?,20?,21-,22-,23+,24-,25-/m1/s1.
What are the key properties of (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol?
(8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol has a molecular weight of 386.55 g/mol, XLogP of 5.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13R,14R)-17-(4-fluorophenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol is sourced from PubChem (CID 57201854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).