2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

C25H37N3O3 — CID 145065332

IUPAC2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCCOC1CCC2CCC3C4CCC(C(=O)Cn5nccn5)C4(C)CC(=O)C3C2(C)C1
InChIInChI=1S/C25H37N3O3/c1-4-31-17-7-5-16-6-8-18-19-9-10-20(22(30)15-28-26-11-12-27-28)25(19,3)14-21(29)23(18)24(16,2)13-17/h11-12,16-20,23H,4-10,13-15H2,1-3H3
InChIKeyVTBBNNAVQHVDGV-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.09
Rot. Bonds5

About 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (PubChem CID 145065332) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
PubChem CID145065332
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILESCCOC1CCC2CCC3C4CCC(C(=O)Cn5nccn5)C4(C)CC(=O)C3C2(C)C1
InChIInChI=1S/C25H37N3O3/c1-4-31-17-7-5-16-6-8-18-19-9-10-20(22(30)15-28-26-11-12-27-28)25(19,3)14-21(29)23(18)24(16,2)13-17/h11-12,16-20,23H,4-10,13-15H2,1-3H3
InChIKeyVTBBNNAVQHVDGV-UHFFFAOYSA-N
XLogP4.09
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione
CID 144778612
1-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065115
(5S,8S,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 10853922
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
1-(6-fluoro-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-2-(triazol-2-yl)ethanone
CID 144966433
(5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 125027942
1-[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 144797556
(8S,9S,10S,13S,14S,17S)-17-(2-chloroacetyl)-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 57095203
3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 11272
1-[(1S,3S)-3-[(1S,2S,4aR,6R,8aS)-1-ethyl-6-hydroxy-6,8a-dimethyl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl]-2,2-dimethylcyclopentyl]-2-(triazol-2-yl)ethanone
CID 166763071
1-[(3R,5R,10S,13S,17S)-3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 118442429

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one (CID 145065332) is 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is CCOC1CCC2CCC3C4CCC(C(=O)Cn5nccn5)C4(C)CC(=O)C3C2(C)C1.
What is the InChIKey of 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is VTBBNNAVQHVDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-4-31-17-7-5-16-6-8-18-19-9-10-20(22(30)15-28-26-11-12-27-28)25(19,3)14-21(29)23(18)24(16,2)13-17/h11-12,16-20,23H,4-10,13-15H2,1-3H3.
What are the key properties of 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one?
2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 427.59 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-10,13-dimethyl-17-[2-(triazol-2-yl)acetyl]-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 145065332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).