3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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

C26H33N5O3S — CID 87055747

IUPAC3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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
SMILESCc1cnc(NC(=O)CCC2C/C(=N\NC(N)=O)[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)s1
InChIInChI=1S/C26H33N5O3S/c1-14-13-28-25(35-14)29-22(33)8-4-16-12-21(30-31-24(27)34)26(2)10-9-19-18-7-5-17(32)11-15(18)3-6-20(19)23(16)26/h5,7,11,13,16,19-20,23,32H,3-4,6,8-10,12H2,1-2H3,(H3,27,31,34)(H,28,29,33)/b30-21+/t16?,19?,20?,23?,26-/m1/s1
InChIKeyMKIWDRSCDNCXLB-ZPOQWQLXSA-N
MW495.65 g/mol
LogP4.68
Rot. Bonds5

About 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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

3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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 (PubChem CID 87055747) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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.

Molecular Properties

Compound Name3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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
PubChem CID87055747
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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
SMILESCc1cnc(NC(=O)CCC2C/C(=N\NC(N)=O)[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)s1
InChIInChI=1S/C26H33N5O3S/c1-14-13-28-25(35-14)29-22(33)8-4-16-12-21(30-31-24(27)34)26(2)10-9-19-18-7-5-17(32)11-15(18)3-6-20(19)23(16)26/h5,7,11,13,16,19-20,23,32H,3-4,6,8-10,12H2,1-2H3,(H3,27,31,34)(H,28,29,33)/b30-21+/t16?,19?,20?,23?,26-/m1/s1
InChIKeyMKIWDRSCDNCXLB-ZPOQWQLXSA-N
XLogP4.68
TPSA129.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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 with MolForge

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Related Compounds

3-[(13S,15R,17E)-17-ethoxyimino-3-hydroxy-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 87055656
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-[(17E)-17-hydroxyimino-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 130316012
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
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-[17-(2-amino-2-oxoethyl)-3,17-dihydroxy-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 123790319
3-[(8R,9S,13S,14S,15R)-17,17-difluoro-3-hydroxy-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 15950193
3-[(13S,15R,17E)-4-chloro-17-hydrazinylidene-3-hydroxy-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 172988751
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-[(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-[(13S,15R,17E)-4-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 87055249
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

Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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?
The IUPAC name of 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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 87055747) is 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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.
What is the SMILES notation for 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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?
The canonical SMILES for 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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 is Cc1cnc(NC(=O)CCC2C/C(=N\NC(N)=O)[C@@]3(C)CCC4c5ccc(O)cc5CCC4C23)s1.
What is the InChIKey of 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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?
The InChIKey is MKIWDRSCDNCXLB-ZPOQWQLXSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-14-13-28-25(35-14)29-22(33)8-4-16-12-21(30-31-24(27)34)26(2)10-9-19-18-7-5-17(32)11-15(18)3-6-20(19)23(16)26/h5,7,11,13,16,19-20,23,32H,3-4,6,8-10,12H2,1-2H3,(H3,27,31,34)(H,28,29,33)/b30-21+/t16?,19?,20?,23?,26-/m1/s1.
What are the key properties of 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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?
3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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 has a molecular weight of 495.65 g/mol, XLogP of 4.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15R,17E)-17-(carbamoylhydrazinylidene)-3-hydroxy-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 is sourced from PubChem (CID 87055747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).