(1R,4E,6S,7S,11S,17R)-4-ethylidene-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadecane-3,8-dione; 2,3-dihydroxybutanedioic acid

• ChemBase ID: 185626
• Molecular Formular: C22H33NO10
• Molecular Mass: 471.49812
• Monoisotopic Mass: 471.21044626
• SMILES: C1(=O)O[C@H]2[C@@H]3N(CC2)CC[C@@H]3COC(=O)[C@H]([C@H](C/C/1=C\C)C)C.C(C(C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.C/C=C/1\C[C@H](C)[C@H](C)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2
• InChI: InChI=1S/C18H27NO4.C4H6O6/c1-4-13-9-11(2)12(3)17(20)22-10-14-5-7-19-8-6-15(16(14)19)23-18(13)21;5-1(3(7)8)2(6)4(9)10/h4,11-12,14-16H,5-10H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/b13-4+;/t11-,12-,14+,15+,16+;/m0./s1
• InChIKey: ZUUINXJZIFPBTD-HNHISQJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4E,6S,7S,11S,17R)-4-ethylidene-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadecane-3,8-dione; 2,3-dihydroxybutanedioic acid
• IUPAC Traditional name: (.+-.)-tartaric acid; (1R,4E,6S,7S,11S,17R)-4-ethylidene-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.0^1^4,^1^7]heptadecane-3,8-dione

Database IDs

• PubChem SID: 164241536
• PubChem CID: 52993433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5910713
• LogD (pH = 7.4): 1.0071889
• Log P: 2.6045628
• Molar Refractivity: 87.2888 cm^3
• Polarizability: 34.524025 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: C4H6O6
• Classification: Rare Derivatives of Natural Compounds