(7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one

C25H27FO2 — CID 69465472

IUPAC(7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](F)C=C4C=C(OCc5ccccc5)C=C[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C25H27FO2/c1-25-12-11-20-19-8-7-18(28-15-16-5-3-2-4-6-16)13-17(19)14-22(26)24(20)21(25)9-10-23(25)27/h2-8,13-14,19-22,24H,9-12,15H2,1H3/t19-,20+,21-,22+,24+,25-/m0/s1
InChIKeyUVAJCGLTGBTQTC-NUCMZNAFSA-N
MW378.49 g/mol
LogP5.56
Rot. Bonds3

About (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one

(7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one (PubChem CID 69465472) has the molecular formula C25H27FO2 and a molecular weight of 378.49 g/mol. Its IUPAC name is (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one
PubChem CID69465472
Molecular FormulaC25H27FO2
Molecular Weight378.49 g/mol
Exact Mass378.20
IUPAC Name(7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@H](F)C=C4C=C(OCc5ccccc5)C=C[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C25H27FO2/c1-25-12-11-20-19-8-7-18(28-15-16-5-3-2-4-6-16)13-17(19)14-22(26)24(20)21(25)9-10-23(25)27/h2-8,13-14,19-22,24H,9-12,15H2,1H3/t19-,20+,21-,22+,24+,25-/m0/s1
InChIKeyUVAJCGLTGBTQTC-NUCMZNAFSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one (CID 69465472) is (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3[C@@H]([C@H](F)C=C4C=C(OCc5ccccc5)C=C[C@@H]43)[C@@H]1CCC2=O.
What is the InChIKey of (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one?
The InChIKey is UVAJCGLTGBTQTC-NUCMZNAFSA-N. The full InChI is InChI=1S/C25H27FO2/c1-25-12-11-20-19-8-7-18(28-15-16-5-3-2-4-6-16)13-17(19)14-22(26)24(20)21(25)9-10-23(25)27/h2-8,13-14,19-22,24H,9-12,15H2,1H3/t19-,20+,21-,22+,24+,25-/m0/s1.
What are the key properties of (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one?
(7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one has a molecular weight of 378.49 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9R,10R,13S,14S)-7-fluoro-13-methyl-3-phenylmethoxy-8,9,10,11,12,14,15,16-octahydro-7H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 69465472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).