3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C23H31N3O2 — CID 77405776

IUPAC3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCOC1=CC2=C(n3ccnn3)CC3C4CCC(=O)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C23H31N3O2/c1-4-28-15-7-9-22(2)18-8-10-23(3)17(5-6-21(23)27)16(18)14-20(19(22)13-15)26-12-11-24-25-26/h11-13,16-18H,4-10,14H2,1-3H3
InChIKeyYIDDREALUDGWAR-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.62
Rot. Bonds3

About 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 77405776) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
PubChem CID77405776
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
SMILESCCOC1=CC2=C(n3ccnn3)CC3C4CCC(=O)C4(C)CCC3C2(C)CC1
InChIInChI=1S/C23H31N3O2/c1-4-28-15-7-9-22(2)18-8-10-23(3)17(5-6-21(23)27)16(18)14-20(19(22)13-15)26-12-11-24-25-26/h11-13,16-18H,4-10,14H2,1-3H3
InChIKeyYIDDREALUDGWAR-UHFFFAOYSA-N
XLogP4.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8S,9S,10R,11S,13S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 70889173
(8S,9R,10R,13S,14S)-3-ethoxy-11-hydroxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 69264506
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
CID 12985712
1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154195409
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
[(10R,13S,17R)-17-acetyl-3-ethoxy-10,13-dimethyl-6-(trifluoromethyl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 171035083
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
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
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl]oxymethyl acetate
CID 54123719
(8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11233476
[(8R,9S,10R,13S,14S,15S)-3-ethoxy-10,13-dimethyl-17-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-15-yl] acetate
CID 68560180
(7S,8R,9S,10R,13S,14S)-7-(difluoromethyl)-3-ethoxy-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 154097865

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 77405776) is 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is CCOC1=CC2=C(n3ccnn3)CC3C4CCC(=O)C4(C)CCC3C2(C)CC1.
What is the InChIKey of 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is YIDDREALUDGWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-4-28-15-7-9-22(2)18-8-10-23(3)17(5-6-21(23)27)16(18)14-20(19(22)13-15)26-12-11-24-25-26/h11-13,16-18H,4-10,14H2,1-3H3.
What are the key properties of 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?
3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 381.52 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-10,13-dimethyl-6-(triazol-1-yl)-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 77405776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).