(17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene

C23H33FO — CID 59877623

IUPAC(17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CC(C)C3C(CCC4(C)/C(=C(\C)F)CCC34)C2(C)CC1
InChIInChI=1S/C23H33FO/c1-14-12-16-13-17(25-5)8-10-22(16,3)20-9-11-23(4)18(15(2)24)6-7-19(23)21(14)20/h12-14,19-21H,6-11H2,1-5H3/b18-15+
InChIKeyMHCBNKFNYACWPL-OBGWFSINSA-N
MW344.51 g/mol
LogP6.58
Rot. Bonds1

About (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene

(17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (PubChem CID 59877623) has the molecular formula C23H33FO and a molecular weight of 344.51 g/mol. Its IUPAC name is (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
PubChem CID59877623
Molecular FormulaC23H33FO
Molecular Weight344.51 g/mol
Exact Mass344.25
IUPAC Name(17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CC(C)C3C(CCC4(C)/C(=C(\C)F)CCC34)C2(C)CC1
InChIInChI=1S/C23H33FO/c1-14-12-16-13-17(25-5)8-10-22(16,3)20-9-11-23(4)18(15(2)24)6-7-19(23)21(14)20/h12-14,19-21H,6-11H2,1-5H3/b18-15+
InChIKeyMHCBNKFNYACWPL-OBGWFSINSA-N
XLogP6.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11876193
(8S,9S,10R,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 53904203
Cholesterol Impurity 48
CID 129681668
3-Ethoxy-cholesta-3,5-diene
CID 129681686
11beta-Fluoro-3-methoxyoestra-3,5-dien-17-one
CID 11738260
11beta-Fluoro-3-methoxyandrosta-3,5-dien-17-one
CID 13990945
(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
(8S,9S,10R,13S,14S)-3-fluorosulfonyloxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 57279493
(1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 59877612
(2E)-2-fluoro-2-(3-methoxy-4,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)ethanol
CID 59877614
(2E)-2-fluoro-2-(3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene)ethanol
CID 59877627
(17E)-17-(1-fluoroethylidene)-3-methoxy-4,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
CID 59877629

Frequently Asked Questions

What is the IUPAC name of (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (CID 59877623) is (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is COC1=CC2=CC(C)C3C(CCC4(C)/C(=C(\C)F)CCC34)C2(C)CC1.
What is the InChIKey of (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The InChIKey is MHCBNKFNYACWPL-OBGWFSINSA-N. The full InChI is InChI=1S/C23H33FO/c1-14-12-16-13-17(25-5)8-10-22(16,3)20-9-11-23(4)18(15(2)24)6-7-19(23)21(14)20/h12-14,19-21H,6-11H2,1-5H3/b18-15+.
What are the key properties of (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
(17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene has a molecular weight of 344.51 g/mol, XLogP of 6.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (17E)-17-(1-fluoroethylidene)-3-methoxy-7,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 59877623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).