(3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene

C20H29FO — CID 134933035

IUPAC(3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(F)=CC[C@@H]32)C1
InChIInChI=1S/C20H29FO/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h4,7,14-17H,5-6,8-12H2,1-3H3/t14-,15-,16-,17-,19-,20-/m0/s1
InChIKeyMSSGDCMZJDLBCA-BGZMIMFDSA-N
MW304.45 g/mol
LogP5.43
Rot. Bonds1

About (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene

(3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 134933035) has the molecular formula C20H29FO and a molecular weight of 304.45 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
PubChem CID134933035
Molecular FormulaC20H29FO
Molecular Weight304.45 g/mol
Exact Mass304.22
IUPAC Name(3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
SMILESCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(F)=CC[C@@H]32)C1
InChIInChI=1S/C20H29FO/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h4,7,14-17H,5-6,8-12H2,1-3H3/t14-,15-,16-,17-,19-,20-/m0/s1
InChIKeyMSSGDCMZJDLBCA-BGZMIMFDSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

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5alpha-Stigmasta-7,16-dien-3beta-ol
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Androst-5-en-3-ol
CID 150918
(3S,8R,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46880046
Ether, cholesteryl isopropyl
CID 14745
(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta(a)phenanthren-3-ol
CID 11069352
Androsta-5,16-dien-3-yl acetate
CID 279745
Cholesteryl oleyl ether
CID 6438588
Elasterol
CID 15599640
(3R,10R,13S,16R,17S)-16-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 44263776

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene (CID 134933035) is (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene is CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(F)=CC[C@@H]32)C1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is MSSGDCMZJDLBCA-BGZMIMFDSA-N. The full InChI is InChI=1S/C20H29FO/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h4,7,14-17H,5-6,8-12H2,1-3H3/t14-,15-,16-,17-,19-,20-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene?
(3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 304.45 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-17-fluoro-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 134933035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).