4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one

C27H42N2O — CID 69495830

IUPAC4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one
SMILESCC(CCC(=O)n1ccnc1)C1CC2CCCCC2(C)C2CCC3(C)CCCC3C12
InChIInChI=1S/C27H42N2O/c1-19(9-10-24(30)29-16-15-28-18-29)21-17-20-7-4-5-13-27(20,3)23-11-14-26(2)12-6-8-22(26)25(21)23/h15-16,18-23,25H,4-14,17H2,1-3H3
InChIKeySACOQKIPUQIREB-UHFFFAOYSA-N
MW410.65 g/mol
LogP6.99
Rot. Bonds4

About 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one

4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one (PubChem CID 69495830) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one.

Molecular Properties

Compound Name4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one
PubChem CID69495830
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one
SMILESCC(CCC(=O)n1ccnc1)C1CC2CCCCC2(C)C2CCC3(C)CCCC3C12
InChIInChI=1S/C27H42N2O/c1-19(9-10-24(30)29-16-15-28-18-29)21-17-20-7-4-5-13-27(20,3)23-11-14-26(2)12-6-8-22(26)25(21)23/h15-16,18-23,25H,4-14,17H2,1-3H3
InChIKeySACOQKIPUQIREB-UHFFFAOYSA-N
XLogP6.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one?
The IUPAC name of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one (CID 69495830) is 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one.
What is the SMILES notation for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one?
The canonical SMILES for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one is CC(CCC(=O)n1ccnc1)C1CC2CCCCC2(C)C2CCC3(C)CCCC3C12.
What is the InChIKey of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one?
The InChIKey is SACOQKIPUQIREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-19(9-10-24(30)29-16-15-28-18-29)21-17-20-7-4-5-13-27(20,3)23-11-14-26(2)12-6-8-22(26)25(21)23/h15-16,18-23,25H,4-14,17H2,1-3H3.
What are the key properties of 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one?
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one has a molecular weight of 410.65 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)-1-imidazol-1-ylpentan-1-one is sourced from PubChem (CID 69495830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).