(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

C23H33FO2 — CID 59877627

IUPAC(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
SMILESCOC1=CC2=C(C)CC3C(CCC4(C)/C(=C(/F)CO)CCC34)C2(C)CC1
InChIInChI=1S/C23H33FO2/c1-14-11-16-17-5-6-19(21(24)13-25)22(17,2)10-8-18(16)23(3)9-7-15(26-4)12-20(14)23/h12,16-18,25H,5-11,13H2,1-4H3/b21-19+
InChIKeyIJJXFHQJAPJGQF-XUTLUUPISA-N
MW360.51 g/mol
LogP5.70
Rot. Bonds2

About (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

(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 (PubChem CID 59877627) has the molecular formula C23H33FO2 and a molecular weight of 360.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59877627
Molecular FormulaC23H33FO2
Molecular Weight360.51 g/mol
Exact Mass360.25
IUPAC Name(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
SMILESCOC1=CC2=C(C)CC3C(CCC4(C)/C(=C(/F)CO)CCC34)C2(C)CC1
InChIInChI=1S/C23H33FO2/c1-14-11-16-17-5-6-19(21(24)13-25)22(17,2)10-8-18(16)23(3)9-7-15(26-4)12-20(14)23/h12,16-18,25H,5-11,13H2,1-4H3/b21-19+
InChIKeyIJJXFHQJAPJGQF-XUTLUUPISA-N
XLogP5.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=CC2=C(C)CC3C(CCC4(C)/C(=C(/F)CO)CCC34)C2(C)CC1.
What is the InChIKey of (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?
The InChIKey is IJJXFHQJAPJGQF-XUTLUUPISA-N. The full InChI is InChI=1S/C23H33FO2/c1-14-11-16-17-5-6-19(21(24)13-25)22(17,2)10-8-18(16)23(3)9-7-15(26-4)12-20(14)23/h12,16-18,25H,5-11,13H2,1-4H3/b21-19+.
What are the key properties of (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?
(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 has a molecular weight of 360.51 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59877627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).