(8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

C20H25FO2 — CID 15086060

IUPAC(8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1=CC2=C(F)C[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C20H25FO2/c1-19-8-6-12(23-3)10-16(19)17(21)11-13-14-4-5-18(22)20(14,2)9-7-15(13)19/h7,10,13-14H,4-6,8-9,11H2,1-3H3/t13-,14-,19+,20-/m0/s1
InChIKeyHURRJOYLYIEMOB-LHHVKLHASA-N
MW316.42 g/mol
LogP4.88
Rot. Bonds1

About (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

(8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 15086060) has the molecular formula C20H25FO2 and a molecular weight of 316.42 g/mol. Its IUPAC name is (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID15086060
Molecular FormulaC20H25FO2
Molecular Weight316.42 g/mol
Exact Mass316.18
IUPAC Name(8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESCOC1=CC2=C(F)C[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C20H25FO2/c1-19-8-6-12(23-3)10-16(19)17(21)11-13-14-4-5-18(22)20(14,2)9-7-15(13)19/h7,10,13-14H,4-6,8-9,11H2,1-3H3/t13-,14-,19+,20-/m0/s1
InChIKeyHURRJOYLYIEMOB-LHHVKLHASA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (CID 15086060) is (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is COC1=CC2=C(F)C[C@@H]3C(=CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is HURRJOYLYIEMOB-LHHVKLHASA-N. The full InChI is InChI=1S/C20H25FO2/c1-19-8-6-12(23-3)10-16(19)17(21)11-13-14-4-5-18(22)20(14,2)9-7-15(13)19/h7,10,13-14H,4-6,8-9,11H2,1-3H3/t13-,14-,19+,20-/m0/s1.
What are the key properties of (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
(8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 316.42 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-6-fluoro-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 15086060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).