[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid

C26H31N3O7S2 — CID 90468340

IUPAC[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5ccc(CS(=O)(=O)O)c([N+](=O)[O-])c5CCC4C23)s1
InChIInChI=1S/C26H31N3O7S2/c1-14-12-27-25(37-14)28-22(31)8-4-15-11-21(30)26(2)10-9-18-17-5-3-16(13-38(34,35)36)24(29(32)33)20(17)7-6-19(18)23(15)26/h3,5,12,15,18-19,23H,4,6-11,13H2,1-2H3,(H,27,28,31)(H,34,35,36)/t15?,18?,19?,23?,26-/m1/s1
InChIKeyXGDPYGSNZONFEN-ZLPJDNSYSA-N
MW561.68 g/mol
LogP4.82
Rot. Bonds7

About [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid

[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid (PubChem CID 90468340) has the molecular formula C26H31N3O7S2 and a molecular weight of 561.68 g/mol. Its IUPAC name is [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid
PubChem CID90468340
Molecular FormulaC26H31N3O7S2
Molecular Weight561.68 g/mol
Exact Mass561.16
IUPAC Name[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid
SMILESCc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5ccc(CS(=O)(=O)O)c([N+](=O)[O-])c5CCC4C23)s1
InChIInChI=1S/C26H31N3O7S2/c1-14-12-27-25(37-14)28-22(31)8-4-15-11-21(30)26(2)10-9-18-17-5-3-16(13-38(34,35)36)24(29(32)33)20(17)7-6-19(18)23(15)26/h3,5,12,15,18-19,23H,4,6-11,13H2,1-2H3,(H,27,28,31)(H,34,35,36)/t15?,18?,19?,23?,26-/m1/s1
InChIKeyXGDPYGSNZONFEN-ZLPJDNSYSA-N
XLogP4.82
TPSA156.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid with MolForge

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Related Compounds

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
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-(2-ethyl-3-hydroxy-4,13-dimethyl-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 123198379
3-(2-amino-4-fluoro-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 123611941
sodium;hydride;4-[[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 175061473
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
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
[(13S,15R)-4-fluoro-13-methyl-15-[4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobutyl]-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129073704
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,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-[(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-(16-hydroxy-9-methyl-17-nitro-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,13(18),14,16-tetraen-3-yl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130316050

Frequently Asked Questions

What is the IUPAC name of [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid?
The IUPAC name of [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid (CID 90468340) is [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid.
What is the SMILES notation for [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid?
The canonical SMILES for [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid is Cc1cnc(NC(=O)CCC2CC(=O)[C@@]3(C)CCC4c5ccc(CS(=O)(=O)O)c([N+](=O)[O-])c5CCC4C23)s1.
What is the InChIKey of [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid?
The InChIKey is XGDPYGSNZONFEN-ZLPJDNSYSA-N. The full InChI is InChI=1S/C26H31N3O7S2/c1-14-12-27-25(37-14)28-22(31)8-4-15-11-21(30)26(2)10-9-18-17-5-3-16(13-38(34,35)36)24(29(32)33)20(17)7-6-19(18)23(15)26/h3,5,12,15,18-19,23H,4,6-11,13H2,1-2H3,(H,27,28,31)(H,34,35,36)/t15?,18?,19?,23?,26-/m1/s1.
What are the key properties of [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid?
[(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid has a molecular weight of 561.68 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,15R)-13-methyl-15-[3-[(5-methyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-4-nitro-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]methanesulfonic acid is sourced from PubChem (CID 90468340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).