N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide

C26H38N2O3S — CID 99565584

IUPACN-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H38N2O3S/c1-17-4-7-20(8-5-17)32(30,31)28-27-24-11-10-22-21-9-6-18-16-19(29)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18-19,21-23,28-29H,6,9-16H2,1-3H3/b27-24-/t18-,19-,21+,22+,23+,25+,26+/m1/s1
InChIKeyNEAZTFMKMHWEKU-GBZWXMAJSA-N
MW458.67 g/mol
LogP5.03
Rot. Bonds3

About N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide

N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 99565584) has the molecular formula C26H38N2O3S and a molecular weight of 458.67 g/mol. Its IUPAC name is N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID99565584
Molecular FormulaC26H38N2O3S
Molecular Weight458.67 g/mol
Exact Mass458.26
IUPAC NameN-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C26H38N2O3S/c1-17-4-7-20(8-5-17)32(30,31)28-27-24-11-10-22-21-9-6-18-16-19(29)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18-19,21-23,28-29H,6,9-16H2,1-3H3/b27-24-/t18-,19-,21+,22+,23+,25+,26+/m1/s1
InChIKeyNEAZTFMKMHWEKU-GBZWXMAJSA-N
XLogP5.03
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 140980277
N-[(E)-[(1R,2S,5S,13S,14S,17R,19R)-17-hydroxy-14-methyl-6-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanylidene]amino]-4-methylbenzenesulfonamide
CID 23232654
[(E)-[(3R,5S,8S,9S,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 172972320
[(3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]urea
CID 3733301
(3S,8R,9S,10S,13S,14S)-17-hydrazinylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123497136
(3S,5S,8S,9R,10S,13S,14S,17E)-17-[(Z)-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 99572414
N-[(Z)-[(5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 134089888
N-[(Z)-[(3R,5S,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 124766428
N-[(Z)-[(3R,5S,8R,9S,10R,13R,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]pyridine-4-carboxamide
CID 11903109
(3R,8S,9S,10S,13S,14S,17E)-17-[(4-tert-butylphenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10670593
N-[(Z)-[(1S,2S,4S,5'R,6R,7S,8R,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-ylidene]amino]-4-methylbenzenesulfonamide
CID 125035773
(3R,5R,8R,9S,10S,13S,14S,17Z)-17-[(2,4-dinitrophenyl)hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 20845943

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide (CID 99565584) is N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2/CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is NEAZTFMKMHWEKU-GBZWXMAJSA-N. The full InChI is InChI=1S/C26H38N2O3S/c1-17-4-7-20(8-5-17)32(30,31)28-27-24-11-10-22-21-9-6-18-16-19(29)12-14-25(18,2)23(21)13-15-26(22,24)3/h4-5,7-8,18-19,21-23,28-29H,6,9-16H2,1-3H3/b27-24-/t18-,19-,21+,22+,23+,25+,26+/m1/s1.
What are the key properties of N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 458.67 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 99565584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).