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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Mcc-257, Coleneuramide [usan], G2d52t65lr, 204200-47-5, Coleneuramide (usan), Coleneuramide [usan:inn]

Molecular Formula

C₃₉H₆₈N₂O₈

Molecular Weight

693.0 g/mol

InChI Key

CHMRTBYTCBDIRG-JQZMMWJVSA-N

FDA UNII

G2D52T65LR

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

1 2D Structure

Coleneuramide

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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

2.1.3 InChI Key

CHMRTBYTCBDIRG-JQZMMWJVSA-N

2.1.4 Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)OC)C)C

2.1.5 Isomeric 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

2.2 Other Identifiers

2.2.1 UNII

G2D52T65LR

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Mcc-257

2.3.2 Depositor-Supplied Synonyms

1. Mcc-257

2. Coleneuramide [usan]

3. G2d52t65lr

4. 204200-47-5

5. Coleneuramide (usan)

6. Coleneuramide [usan:inn]

7. Unii-g2d52t65lr

8. Coleneuramide [inn]

9. Coleneuramide [who-dd]

10. Schembl4061659

11. Chembl2105634

12. Db14932

13. D09404

14. Q27278653

15. Alpha-neuraminamide, N5-acetyl-n1-((3alpha,5alpha)-cholestan-3-yl)-2-o-methyl-

16. .alpha.-neuraminamide, N(sup 5)-acetyl-n(sup 1)-((3.alpha.,5.alpha.)-cholestan-3-yl)-2-o-methyl-

17. 5-acetamido-n-(5.alpha.-cholestan-3.alpha.-yl)-3,5-dideoxy-2-o-methyl-d-glycero-.alpha.-d-galacto-non-2-ulopyranosonamide

18. 5-acetamido-n-(5alpha-cholestan-3alpha-yl)-3,5-dideoxy-2-o-methyl-d-glycero-alpha-d-galacto-non-2-ulopyranosonamide

2.4 Create Date

2010-07-01

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₆₈N₂O₈
Molecular Weight	693.0 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	12
Exact Mass	692.49756713 g/mol
Monoisotopic Mass	692.49756713 g/mol
Topological Polar Surface Area	158 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1150
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1