CAS 5989-77-5|DIHYDROERGOTAMINE TARTRATE|(.+-.)-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...

General Information

Structure

Molecular Formula

C₃₇H₄₃N₅O₁₁

Molecular Mass

733.76422

Exact Mass

733.29590722

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

9.712761

H Acceptors

H Donor

LogD (pH = 5.5)

0.07567159

LogD (pH = 7.4)

1.835023

Log P

2.7116222

Molar Refractivity

159.3948

Polarizability

62.858227

Polar Surface Area

118.21

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

DIHYDROERGOTAMINE TARTRATE

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

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

Names and Identifiers

Registration numbers

CAS Number

5989-77-5

PubChem CID

261493

PubChem SID

162093929

Registration numbers

Properties

Product Information

Certificate of Analysis