2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone

C31H45N3O4 — CID 144797386

IUPAC2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone
SMILESCOCC12CCC(C)CC1CCC1C3CCC(C(=O)Cn4nnc5c(OC)c(OC)ccc54)C3(C)CCC12
InChIInChI=1S/C31H45N3O4/c1-19-12-15-31(18-36-3)20(16-19)6-7-21-22-8-9-24(30(22,2)14-13-23(21)31)26(35)17-34-25-10-11-27(37-4)29(38-5)28(25)32-33-34/h10-11,19-24H,6-9,12-18H2,1-5H3
InChIKeyKLONOXZVKMPROK-UHFFFAOYSA-N
MW523.72 g/mol
LogP5.94
Rot. Bonds7

About 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone

2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone (PubChem CID 144797386) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone.

Molecular Properties

Compound Name2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone
PubChem CID144797386
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Name2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone
SMILESCOCC12CCC(C)CC1CCC1C3CCC(C(=O)Cn4nnc5c(OC)c(OC)ccc54)C3(C)CCC12
InChIInChI=1S/C31H45N3O4/c1-19-12-15-31(18-36-3)20(16-19)6-7-21-22-8-9-24(30(22,2)14-13-23(21)31)26(35)17-34-25-10-11-27(37-4)29(38-5)28(25)32-33-34/h10-11,19-24H,6-9,12-18H2,1-5H3
InChIKeyKLONOXZVKMPROK-UHFFFAOYSA-N
XLogP5.94
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone?
The IUPAC name of 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone (CID 144797386) is 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone.
What is the SMILES notation for 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone?
The canonical SMILES for 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone is COCC12CCC(C)CC1CCC1C3CCC(C(=O)Cn4nnc5c(OC)c(OC)ccc54)C3(C)CCC12.
What is the InChIKey of 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone?
The InChIKey is KLONOXZVKMPROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-19-12-15-31(18-36-3)20(16-19)6-7-21-22-8-9-24(30(22,2)14-13-23(21)31)26(35)17-34-25-10-11-27(37-4)29(38-5)28(25)32-33-34/h10-11,19-24H,6-9,12-18H2,1-5H3.
What are the key properties of 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone?
2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone has a molecular weight of 523.72 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxybenzotriazol-1-yl)-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]ethanone is sourced from PubChem (CID 144797386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).