3-[(13S,15R)-13-methyl-2-nitro-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

C25H29N3O4S — CID 90468325

IUPAC3-[(13S,15R)-13-methyl-2-nitro-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)CCC4c5cc([N+](=O)[O-])ccc5CCC4C23)s1
InChIInChI=1S/C25H29N3O4S/c1-14-13-26-24(33-14)27-22(30)8-5-16-11-21(29)25(2)10-9-18-19(23(16)25)7-4-15-3-6-17(28(31)32)12-20(15)18/h3,6,12-13,16,18-19,23H,4-5,7-11H2,1-2H3,(H,26,27,30)/t16?,18?,19?,23?,25-/m1/s1
InChIKeyIQQXFKFRFDSYLS-XBJSVXGRSA-N
MW467.59 g/mol
LogP5.43
Rot. Bonds5

About 3-[(13S,15R)-13-methyl-2-nitro-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)-13-methyl-2-nitro-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 90468325) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-[(13S,15R)-13-methyl-2-nitro-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)-13-methyl-2-nitro-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 CID90468325
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name3-[(13S,15R)-13-methyl-2-nitro-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)CCC4c5cc([N+](=O)[O-])ccc5CCC4C23)s1
InChIInChI=1S/C25H29N3O4S/c1-14-13-26-24(33-14)27-22(30)8-5-16-11-21(29)25(2)10-9-18-19(23(16)25)7-4-15-3-6-17(28(31)32)12-20(15)18/h3,6,12-13,16,18-19,23H,4-5,7-11H2,1-2H3,(H,26,27,30)/t16?,18?,19?,23?,25-/m1/s1
InChIKeyIQQXFKFRFDSYLS-XBJSVXGRSA-N
XLogP5.43
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R)-13-methyl-2-nitro-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)-13-methyl-2-nitro-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 90468325) is 3-[(13S,15R)-13-methyl-2-nitro-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)-13-methyl-2-nitro-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)-13-methyl-2-nitro-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)CCC4c5cc([N+](=O)[O-])ccc5CCC4C23)s1.
What is the InChIKey of 3-[(13S,15R)-13-methyl-2-nitro-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 IQQXFKFRFDSYLS-XBJSVXGRSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-14-13-26-24(33-14)27-22(30)8-5-16-11-21(29)25(2)10-9-18-19(23(16)25)7-4-15-3-6-17(28(31)32)12-20(15)18/h3,6,12-13,16,18-19,23H,4-5,7-11H2,1-2H3,(H,26,27,30)/t16?,18?,19?,23?,25-/m1/s1.
What are the key properties of 3-[(13S,15R)-13-methyl-2-nitro-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)-13-methyl-2-nitro-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 467.59 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R)-13-methyl-2-nitro-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 90468325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).