(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol; 2,3-dihydroxybutanedioic acid

• ChemBase ID: 207736
• Molecular Formular: C21H29NO7
• Molecular Mass: 407.45746
• Monoisotopic Mass: 407.19440227
• SMILES: [C@@]123c4c(C[C@@H]([C@H]1CCCC3)N(CC2)C)ccc(c4)O.C(C(C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.Oc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C
• InChI: InChI=1S/C17H23NO.C4H6O6/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t14-,16+,17+;/m1./s1
• InChIKey: RWTWIZDKEIWLKQ-YPYJQMNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-trien-4-ol; 2,3-dihydroxybutanedioic acid
• IUPAC Traditional name: (.+-.)-tartaric acid; dextrorfano

Database IDs

• PubChem SID: 164263646
• PubChem CID: 5388990

CALCULATED PROPERTIES

• Acid pKa: 10.461597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.095644645
• LogD (pH = 7.4): 0.9349801
• Log P: 2.9030437
• Molar Refractivity: 78.0809 cm^3
• Polarizability: 30.3868 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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