3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

C30H42N2O3S — CID 146512873

IUPAC3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC(C)c4cc(C(C)(C)C)c(O)cc4CCCC23)s1
InChIInChI=1S/C30H42N2O3S/c1-18-12-13-30(6)23(9-7-8-20-14-25(33)24(16-22(18)20)29(3,4)5)21(15-26(30)34)10-11-27(35)32-28-31-17-19(2)36-28/h14,16-18,21,23,33H,7-13,15H2,1-6H3,(H,31,32,35)
InChIKeyYIHKGFLJGFGXAR-UHFFFAOYSA-N
MW510.74 g/mol
LogP7.31
Rot. Bonds4

About 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide

3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 146512873) has the molecular formula C30H42N2O3S and a molecular weight of 510.74 g/mol. Its IUPAC name is 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID146512873
Molecular FormulaC30H42N2O3S
Molecular Weight510.74 g/mol
Exact Mass510.29
IUPAC Name3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC(C)c4cc(C(C)(C)C)c(O)cc4CCCC23)s1
InChIInChI=1S/C30H42N2O3S/c1-18-12-13-30(6)23(9-7-8-20-14-25(33)24(16-22(18)20)29(3,4)5)21(15-26(30)34)10-11-27(35)32-28-31-17-19(2)36-28/h14,16-18,21,23,33H,7-13,15H2,1-6H3,(H,31,32,35)
InChIKeyYIHKGFLJGFGXAR-UHFFFAOYSA-N
XLogP7.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(15R)-2-tert-butyl-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 144765048
3-(2-chloro-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123599068
3-[2-[(dimethylamino)methyl]-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 123166575
3-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 91154586
3-[(13S,15R)-4-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 90468247
3-[(13S,15R)-2-iodo-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 90468388
2-[[(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]-methylamino]acetic acid
CID 138469416
4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 129073709
3-[(13S,15R,17E)-3-hydroxy-2-iodo-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 87055082
3-[(17E)-2-fluoro-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316040
3-[(17E)-2-chloro-3-hydroxy-17-methoxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130315930
[(13S,15R,17E)-2-tert-butyl-17-methoxyimino-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-(methylamino)acetate
CID 121439989

Frequently Asked Questions

What is the IUPAC name of 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide (CID 146512873) is 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is Cc1cnc(NC(=O)CCC2CC(=O)C3(C)CCC(C)c4cc(C(C)(C)C)c(O)cc4CCCC23)s1.
What is the InChIKey of 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is YIHKGFLJGFGXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O3S/c1-18-12-13-30(6)23(9-7-8-20-14-25(33)24(16-22(18)20)29(3,4)5)21(15-26(30)34)10-11-27(35)32-28-31-17-19(2)36-28/h14,16-18,21,23,33H,7-13,15H2,1-6H3,(H,31,32,35).
What are the key properties of 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide?
3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 510.74 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-tert-butyl-16-hydroxy-9,12-dimethyl-8-oxo-6-tricyclo[11.4.0.05,9]heptadeca-1(17),13,15-trienyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 146512873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).