3-[(13S,15R)-3-hydroxy-13-methyl-4-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

C25H29N3O5S — CID 90468318

IUPAC3-[(13S,15R)-3-hydroxy-13-methyl-4-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)CCC4c5ccc(O)c([N+](=O)[O-])c5CCC4C23)s1
InChIInChI=1S/C25H29N3O5S/c1-13-12-26-24(34-13)27-21(31)8-3-14-11-20(30)25(2)10-9-16-15-6-7-19(29)23(28(32)33)18(15)5-4-17(16)22(14)25/h6-7,12,14,16-17,22,29H,3-5,8-11H2,1-2H3,(H,26,27,31)/t14?,16?,17?,22?,25-/m1/s1
InChIKeyVVFQKHNNJYLAIN-QCUHKSPNSA-N
MW483.59 g/mol
LogP5.14
Rot. Bonds5

About 3-[(13S,15R)-3-hydroxy-13-methyl-4-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)-3-hydroxy-13-methyl-4-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 90468318) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-[(13S,15R)-3-hydroxy-13-methyl-4-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)-3-hydroxy-13-methyl-4-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 CID90468318
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name3-[(13S,15R)-3-hydroxy-13-methyl-4-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)CCC4c5ccc(O)c([N+](=O)[O-])c5CCC4C23)s1
InChIInChI=1S/C25H29N3O5S/c1-13-12-26-24(34-13)27-21(31)8-3-14-11-20(30)25(2)10-9-16-15-6-7-19(29)23(28(32)33)18(15)5-4-17(16)22(14)25/h6-7,12,14,16-17,22,29H,3-5,8-11H2,1-2H3,(H,26,27,31)/t14?,16?,17?,22?,25-/m1/s1
InChIKeyVVFQKHNNJYLAIN-QCUHKSPNSA-N
XLogP5.14
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-3-hydroxy-13-methyl-4-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)-3-hydroxy-13-methyl-4-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 90468318) is 3-[(13S,15R)-3-hydroxy-13-methyl-4-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)-3-hydroxy-13-methyl-4-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)-3-hydroxy-13-methyl-4-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)CCC4c5ccc(O)c([N+](=O)[O-])c5CCC4C23)s1.
What is the InChIKey of 3-[(13S,15R)-3-hydroxy-13-methyl-4-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 VVFQKHNNJYLAIN-QCUHKSPNSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-13-12-26-24(34-13)27-21(31)8-3-14-11-20(30)25(2)10-9-16-15-6-7-19(29)23(28(32)33)18(15)5-4-17(16)22(14)25/h6-7,12,14,16-17,22,29H,3-5,8-11H2,1-2H3,(H,26,27,31)/t14?,16?,17?,22?,25-/m1/s1.
What are the key properties of 3-[(13S,15R)-3-hydroxy-13-methyl-4-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)-3-hydroxy-13-methyl-4-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 483.59 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R)-3-hydroxy-13-methyl-4-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 90468318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).