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

C28H37NO — CID 77405310

IUPAC3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine
SMILESCCOC1=CC2=C(CC)CC3C4CC=C(c5cccnc5)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C28H37NO/c1-5-19-16-22-24-10-9-23(20-8-7-15-29-18-20)27(24,3)14-12-25(22)28(4)13-11-21(30-6-2)17-26(19)28/h7-9,15,17-18,22,24-25H,5-6,10-14,16H2,1-4H3
InChIKeyQPMFWRQBYFFAFJ-UHFFFAOYSA-N
MW403.61 g/mol
LogP7.35
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)pyridine

3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine (PubChem CID 77405310) has the molecular formula C28H37NO and a molecular weight of 403.61 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)pyridine.

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)pyridine
PubChem CID77405310
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine
SMILESCCOC1=CC2=C(CC)CC3C4CC=C(c5cccnc5)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C28H37NO/c1-5-19-16-22-24-10-9-23(20-8-7-15-29-18-20)27(24,3)14-12-25(22)28(4)13-11-21(30-6-2)17-26(19)28/h7-9,15,17-18,22,24-25H,5-6,10-14,16H2,1-4H3
InChIKeyQPMFWRQBYFFAFJ-UHFFFAOYSA-N
XLogP7.35
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.35
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)pyridine?
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)pyridine (CID 77405310) is 3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine.
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)pyridine?
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)pyridine is CCOC1=CC2=C(CC)CC3C4CC=C(c5cccnc5)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)pyridine?
The InChIKey is QPMFWRQBYFFAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO/c1-5-19-16-22-24-10-9-23(20-8-7-15-29-18-20)27(24,3)14-12-25(22)28(4)13-11-21(30-6-2)17-26(19)28/h7-9,15,17-18,22,24-25H,5-6,10-14,16H2,1-4H3.
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)pyridine?
3-(3-ethoxy-6-ethyl-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pyridine has a molecular weight of 403.61 g/mol, XLogP of 7.35, 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)pyridine is sourced from PubChem (CID 77405310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).