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

C25H30N2O3S — CID 90468247

IUPAC3-[(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
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5cccc(O)c5CCC4C23)s1
InChIInChI=1S/C25H30N2O3S/c1-14-13-26-24(31-14)27-22(30)9-6-15-12-21(29)25(2)11-10-17-16-4-3-5-20(28)18(16)7-8-19(17)23(15)25/h3-5,13,15,17,19,23,28H,6-12H2,1-2H3,(H,26,27,30)/t15?,17?,19?,23?,25-/m1/s1
InChIKeyZNQSADVMGOIXRS-FRLVOPKOSA-N
MW438.59 g/mol
LogP5.23
Rot. Bonds4

About 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

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 (PubChem CID 90468247) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID90468247
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name3-[(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
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5cccc(O)c5CCC4C23)s1
InChIInChI=1S/C25H30N2O3S/c1-14-13-26-24(31-14)27-22(30)9-6-15-12-21(29)25(2)11-10-17-16-4-3-5-20(28)18(16)7-8-19(17)23(15)25/h3-5,13,15,17,19,23,28H,6-12H2,1-2H3,(H,26,27,30)/t15?,17?,19?,23?,25-/m1/s1
InChIKeyZNQSADVMGOIXRS-FRLVOPKOSA-N
XLogP5.23
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5cccc(O)c5CCC4C23)s1.
What is the InChIKey of 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?
The InChIKey is ZNQSADVMGOIXRS-FRLVOPKOSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-14-13-26-24(31-14)27-22(30)9-6-15-12-21(29)25(2)11-10-17-16-4-3-5-20(28)18(16)7-8-19(17)23(15)25/h3-5,13,15,17,19,23,28H,6-12H2,1-2H3,(H,26,27,30)/t15?,17?,19?,23?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 438.59 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90468247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).