Deoxy-bigchap

• Catalog Number: ACM86303233
• Product Name: Deoxy-bigchap
• CAS: 86303-23-3
• Category: Heterocyclic Organic Compound
• Synonyms: N,N-Bis(3-(D-gluconamido)propyl)deoxycholamide
• IUPAC Name: (2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
• Molecular Weight: 862.1
• Molecular Formula: C42H75N3O15
• Canonical SMILES: CC(CCC(=O)N(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C(C(CO)O)O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
• InChI: InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
• InChI Key: OJSUWTDDXLCUFR-HGZMBBKESA-N
• Melting Point: 89-91 °C
• Complexity: 1350
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 18
• Exact Mass: 861.51981869
• Heavy Atom Count: 60
• Hydrogen Bond Acceptor Count: 15
• Hydrogen Bond Donor Count: 14
• Isomeric SMILES: C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
• Monoisotopic Mass: 861.51981869
• Physical State: Solid
• Rotatable Bond Count: 22
• Topological Polar Surface Area: 321 Ų