[[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide

C26H39N3O3S — CID 163140269

IUPAC[[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@H]4CC[C@@H]5C[C@H](N[NH+]=[N-])CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H39N3O3S/c1-17-4-7-20(8-5-17)33(30,31)32-24-11-10-22-21-9-6-18-16-19(28-29-27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18-19,21-24,29H,6,9-16H2,1-3H3,(H-,27,28)/t18-,19-,21-,22+,23-,24+,25+,26+/m1/s1
InChIKeyJNNMJBMDTJPSCM-QJMODRDWSA-N
MW473.68 g/mol
LogP4.09
Rot. Bonds5

About [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide

[[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide (PubChem CID 163140269) has the molecular formula C26H39N3O3S and a molecular weight of 473.68 g/mol. Its IUPAC name is [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide.

Molecular Properties

Compound Name[[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
PubChem CID163140269
Molecular FormulaC26H39N3O3S
Molecular Weight473.68 g/mol
Exact Mass473.27
IUPAC Name[[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@H]4CC[C@@H]5C[C@H](N[NH+]=[N-])CC[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H39N3O3S/c1-17-4-7-20(8-5-17)33(30,31)32-24-11-10-22-21-9-6-18-16-19(28-29-27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18-19,21-24,29H,6,9-16H2,1-3H3,(H-,27,28)/t18-,19-,21-,22+,23-,24+,25+,26+/m1/s1
InChIKeyJNNMJBMDTJPSCM-QJMODRDWSA-N
XLogP4.09
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.68
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide with MolForge

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Related Compounds

[(5R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 45043739
[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 2754231
[(5R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 90350306
[(5R,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 162811468
[(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 162811467
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] 4-methylbenzenesulfonate
CID 11867758
[(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-yl] 4-methylbenzenesulfonate
CID 125031439
[(3S,5S,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 124912127
[[(3R,5S,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide
CID 163172154
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11944635
[(3R,5S,8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 25424941
[(5R,8R,9R,10S,13S,14R,16R,17R)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-methylbenzenesulfonate
CID 125030079

Frequently Asked Questions

What is the IUPAC name of [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide?
The IUPAC name of [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide (CID 163140269) is [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide.
What is the SMILES notation for [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide?
The canonical SMILES for [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide is Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@H]4CC[C@@H]5C[C@H](N[NH+]=[N-])CC[C@]5(C)[C@@H]4CC[C@]23C)cc1.
What is the InChIKey of [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide?
The InChIKey is JNNMJBMDTJPSCM-QJMODRDWSA-N. The full InChI is InChI=1S/C26H39N3O3S/c1-17-4-7-20(8-5-17)33(30,31)32-24-11-10-22-21-9-6-18-16-19(28-29-27)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18-19,21-24,29H,6,9-16H2,1-3H3,(H-,27,28)/t18-,19-,21-,22+,23-,24+,25+,26+/m1/s1.
What are the key properties of [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide?
[[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide has a molecular weight of 473.68 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)sulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]azaniumylideneazanide is sourced from PubChem (CID 163140269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).