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

• ChemBase ID: 207614
• Molecular Formular: C22H33NO11
• Molecular Mass: 487.49752
• Monoisotopic Mass: 487.20536088
• SMILES: C1(=O)O[C@H]2[C@@H]3N(CC2)CC[C@@H]3COC(=O)[C@@]([C@@H](C/C/1=C/C)C)(O)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@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2
• InChI: InChI=1S/C18H27NO5.C4H6O6/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20;5-1(3(7)8)2(6)4(9)10/h4,11,13-15,22H,5-10H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/b12-4-;/t11-,13-,14-,15-,18-;/m1./s1
• InChIKey: AVLNKVCJJSEPHO-JZIYUWPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4Z,6R,7R,11S,17R)-4-ethylidene-7-hydroxy-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; platyphylline

Database IDs

• PubChem SID: 164263524
• PubChem CID: 12314373

CALCULATED PROPERTIES

• Acid pKa: 12.37249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4944031
• LogD (pH = 7.4): 0.103853315
• Log P: 1.7012302
• Molar Refractivity: 88.8428 cm^3
• Polarizability: 35.17011 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: C4H6O6
• Classification: Rare Genuine Natural Compounds