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

C22H31FO — CID 59877661

IUPAC(17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CCC3C(CCC4(C)/C(=C(\C)F)CCC34)C2(C)CC1
InChIInChI=1S/C22H31FO/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,13,17,19-20H,6-12H2,1-4H3/b18-14+
InChIKeyVHBNRDUTOHSDGW-NBVRZTHBSA-N
MW330.49 g/mol
LogP6.33
Rot. Bonds1

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

(17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (PubChem CID 59877661) has the molecular formula C22H31FO and a molecular weight of 330.49 g/mol. Its IUPAC name is (17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
PubChem CID59877661
Molecular FormulaC22H31FO
Molecular Weight330.49 g/mol
Exact Mass330.24
IUPAC Name(17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CCC3C(CCC4(C)/C(=C(\C)F)CCC34)C2(C)CC1
InChIInChI=1S/C22H31FO/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,13,17,19-20H,6-12H2,1-4H3/b18-14+
InChIKeyVHBNRDUTOHSDGW-NBVRZTHBSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (CID 59877661) is (17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-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-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is COC1=CC2=CCC3C(CCC4(C)/C(=C(\C)F)CCC34)C2(C)CC1.
What is the InChIKey of (17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The InChIKey is VHBNRDUTOHSDGW-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H31FO/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,13,17,19-20H,6-12H2,1-4H3/b18-14+.
What are the key properties of (17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
(17E)-17-(1-fluoroethylidene)-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene has a molecular weight of 330.49 g/mol, XLogP of 6.33, 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-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 59877661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).