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

C19H25FO2 — CID 57061763

IUPAC(8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOC1=CC2=CC[C@@H]3[C@H](C(F)C[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C19H25FO2/c1-19-10-16(20)18-13-6-4-12(22-2)9-11(13)3-5-14(18)15(19)7-8-17(19)21/h3,9,13-16,18H,4-8,10H2,1-2H3/t13-,14-,15-,16?,18+,19-/m0/s1
InChIKeyFFANLZJDWQEKAT-VMWRAEFGSA-N
MW304.41 g/mol
LogP4.22
Rot. Bonds1

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

(8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 57061763) has the molecular formula C19H25FO2 and a molecular weight of 304.41 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID57061763
Molecular FormulaC19H25FO2
Molecular Weight304.41 g/mol
Exact Mass304.18
IUPAC Name(8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCOC1=CC2=CC[C@@H]3[C@H](C(F)C[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1
InChIInChI=1S/C19H25FO2/c1-19-10-16(20)18-13-6-4-12(22-2)9-11(13)3-5-14(18)15(19)7-8-17(19)21/h3,9,13-16,18H,4-8,10H2,1-2H3/t13-,14-,15-,16?,18+,19-/m0/s1
InChIKeyFFANLZJDWQEKAT-VMWRAEFGSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 57061763) is (8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is COC1=CC2=CC[C@@H]3[C@H](C(F)C[C@]4(C)C(=O)CC[C@@H]34)[C@H]2CC1.
What is the InChIKey of (8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is FFANLZJDWQEKAT-VMWRAEFGSA-N. The full InChI is InChI=1S/C19H25FO2/c1-19-10-16(20)18-13-6-4-12(22-2)9-11(13)3-5-14(18)15(19)7-8-17(19)21/h3,9,13-16,18H,4-8,10H2,1-2H3/t13-,14-,15-,16?,18+,19-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 304.41 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-11-fluoro-3-methoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 57061763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).