2,3-dihydroxybutanedioic acid; N-{7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide

• ChemBase ID: 107779
• Molecular Formular: C37H43N5O11
• Molecular Mass: 733.76422
• Monoisotopic Mass: 733.29590722
• SMILES: OC(C(O)C(=O)O)C(=O)O.CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(C)OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O
• InChI: InChI=1S/C33H37N5O5.C4H6O6/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: QCBGTQHGJQLHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; N-{7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
• IUPAC Traditional name: (.+-.)-tartaric acid; N-{7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl}-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide
• Synonyms: DIHYDROERGOTAMINE TARTRATE

Database IDs

• CAS Number: 5989-77-5
• PubChem SID: 162093929
• PubChem CID: 261493

CALCULATED PROPERTIES

• Acid pKa: 9.712761
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.07567159
• LogD (pH = 7.4): 1.835023
• Log P: 2.7116222
• Molar Refractivity: 159.3948 cm^3
• Polarizability: 62.858227 Å^3
• Polar Surface Area: 118.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205009

MP Biomedicals Rare Chemical collection