(17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene

C23H33FO — CID 59877656

IUPAC(17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=C(C)CC3C(CCC4(C)/C(=C(\C)F)CCC34)C2(C)CC1
InChIInChI=1S/C23H33FO/c1-14-12-17-19-7-6-18(15(2)24)22(19,3)11-9-20(17)23(4)10-8-16(25-5)13-21(14)23/h13,17,19-20H,6-12H2,1-5H3/b18-15+
InChIKeyOAAPFGIUGVLUJC-OBGWFSINSA-N
MW344.51 g/mol
LogP6.72
Rot. Bonds1

About (17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene

(17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (PubChem CID 59877656) has the molecular formula C23H33FO and a molecular weight of 344.51 g/mol. Its IUPAC name is (17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
PubChem CID59877656
Molecular FormulaC23H33FO
Molecular Weight344.51 g/mol
Exact Mass344.25
IUPAC Name(17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=C(C)CC3C(CCC4(C)/C(=C(\C)F)CCC34)C2(C)CC1
InChIInChI=1S/C23H33FO/c1-14-12-17-19-7-6-18(15(2)24)22(19,3)11-9-20(17)23(4)10-8-16(25-5)13-21(14)23/h13,17,19-20H,6-12H2,1-5H3/b18-15+
InChIKeyOAAPFGIUGVLUJC-OBGWFSINSA-N
XLogP6.72
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 ≤ 56.72
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-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (CID 59877656) is (17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-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-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is COC1=CC2=C(C)CC3C(CCC4(C)/C(=C(\C)F)CCC34)C2(C)CC1.
What is the InChIKey of (17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The InChIKey is OAAPFGIUGVLUJC-OBGWFSINSA-N. The full InChI is InChI=1S/C23H33FO/c1-14-12-17-19-7-6-18(15(2)24)22(19,3)11-9-20(17)23(4)10-8-16(25-5)13-21(14)23/h13,17,19-20H,6-12H2,1-5H3/b18-15+.
What are the key properties of (17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
(17E)-17-(1-fluoroethylidene)-3-methoxy-6,10,13-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 6.72, 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-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 59877656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).