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Coleneuramide

CAT: 0127-BUP03565-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03565-03Size:25 mg
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CAS Number
204200-47-5
Synonyms
MCC-257
Purity
=98%
Smiles
C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCCC(C)C)C)(CC4)[H])[H])(CC[C@]1(C[C@H](NC(=O)[C@]5(OC)O[C@@]([C@@H]([C@@H](CO)O)O)([C@H](NC(C)=O)[C@@H](O)C5)[H])CC2)[H])[H])[H]

Chemical Information

Coleneuramide

Coleneuramide is under investigation in clinical trial NCT00307749 (Safety and Efficacy of MCC-257 in the Treatment of Diabetic Polyneuropathy).

CAS Number204200-47-5
PubChem CID46174145
IUPAC Name(2R,4S,5R,6R)-5-acetamido-N-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
Molecular FormulaC39H68N2O8
Molecular Weight693.0
XLogP6.6
Topological Polar Surface Area158
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity1150
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC(=O)[C@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)OC)C)C
InChI
InChI=1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1
InChIKey
CHMRTBYTCBDIRG-JQZMMWJVSA-N
Chemical Structure
2D Structure
2D structure of Coleneuramide
CAS: 204200-47-5
CID: 46174145
Formula: C39H68N2O8
MW: 693.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.0
XLogP36.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass692.49756713
Monoisotopic Mass692.49756713
Topological Polar Surface Area158 Ų
Heavy Atom Count49
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
M36125-01Coleneuramide

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