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

C23H33FO — CID 59877612

IUPAC(1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CCC3C4CC/C(=C(/C)F)C4(C)CCC3C2(C)[C@@H](C)C1
InChIInChI=1S/C23H33FO/c1-14-12-17(25-5)13-16-6-7-18-20-9-8-19(15(2)24)22(20,3)11-10-21(18)23(14,16)4/h6,13-14,18,20-21H,7-12H2,1-5H3/b19-15+/t14-,18?,20?,21?,22?,23?/m0/s1
InChIKeyZAHNHXUATIMFMX-LSTQLCNOSA-N
MW344.51 g/mol
LogP6.58
Rot. Bonds1

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

(1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene (PubChem CID 59877612) has the molecular formula C23H33FO and a molecular weight of 344.51 g/mol. Its IUPAC name is (1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
PubChem CID59877612
Molecular FormulaC23H33FO
Molecular Weight344.51 g/mol
Exact Mass344.25
IUPAC Name(1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene
SMILESCOC1=CC2=CCC3C4CC/C(=C(/C)F)C4(C)CCC3C2(C)[C@@H](C)C1
InChIInChI=1S/C23H33FO/c1-14-12-17(25-5)13-16-6-7-18-20-9-8-19(15(2)24)22(20,3)11-10-21(18)23(14,16)4/h6,13-14,18,20-21H,7-12H2,1-5H3/b19-15+/t14-,18?,20?,21?,22?,23?/m0/s1
InChIKeyZAHNHXUATIMFMX-LSTQLCNOSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The IUPAC name of (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) is (1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is COC1=CC2=CCC3C4CC/C(=C(/C)F)C4(C)CCC3C2(C)[C@@H](C)C1.
What is the InChIKey of (1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
The InChIKey is ZAHNHXUATIMFMX-LSTQLCNOSA-N. The full InChI is InChI=1S/C23H33FO/c1-14-12-17(25-5)13-16-6-7-18-20-9-8-19(15(2)24)22(20,3)11-10-21(18)23(14,16)4/h6,13-14,18,20-21H,7-12H2,1-5H3/b19-15+/t14-,18?,20?,21?,22?,23?/m0/s1.
What are the key properties of (1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene?
(1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-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 (1S,17E)-17-(1-fluoroethylidene)-3-methoxy-1,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 59877612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).