3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine

C28H36FNO — CID 77405311

IUPAC3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine
SMILESCCOC1=CC2=C(CC)CC3C4CC=C(c5cncc(F)c5)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C28H36FNO/c1-5-18-14-22-24-8-7-23(19-13-20(29)17-30-16-19)27(24,3)12-10-25(22)28(4)11-9-21(31-6-2)15-26(18)28/h7,13,15-17,22,24-25H,5-6,8-12,14H2,1-4H3
InChIKeyIZJTVOFXYVPFEE-UHFFFAOYSA-N
MW421.60 g/mol
LogP7.49
Rot. Bonds4

About 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine

3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine (PubChem CID 77405311) has the molecular formula C28H36FNO and a molecular weight of 421.60 g/mol. Its IUPAC name is 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine.

Molecular Properties

Compound Name3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine
PubChem CID77405311
Molecular FormulaC28H36FNO
Molecular Weight421.60 g/mol
Exact Mass421.28
IUPAC Name3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine
SMILESCCOC1=CC2=C(CC)CC3C4CC=C(c5cncc(F)c5)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C28H36FNO/c1-5-18-14-22-24-8-7-23(19-13-20(29)17-30-16-19)27(24,3)12-10-25(22)28(4)11-9-21(31-6-2)15-26(18)28/h7,13,15-17,22,24-25H,5-6,8-12,14H2,1-4H3
InChIKeyIZJTVOFXYVPFEE-UHFFFAOYSA-N
XLogP7.49
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine?
The IUPAC name of 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine (CID 77405311) is 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine.
What is the SMILES notation for 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine?
The canonical SMILES for 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine is CCOC1=CC2=C(CC)CC3C4CC=C(c5cncc(F)c5)C4(C)CCC3C2(C)CC1.
What is the InChIKey of 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine?
The InChIKey is IZJTVOFXYVPFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO/c1-5-18-14-22-24-8-7-23(19-13-20(29)17-30-16-19)27(24,3)12-10-25(22)28(4)11-9-21(31-6-2)15-26(18)28/h7,13,15-17,22,24-25H,5-6,8-12,14H2,1-4H3.
What are the key properties of 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine?
3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine has a molecular weight of 421.60 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-fluoropyridine is sourced from PubChem (CID 77405311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).