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Basic Information
CAS No.: 6900-87-4
Name: Hypaconitine
Article Data: 2
Molecular Structure:
Molecular Structure of 6900-87-4 (Hypaconitine)
Formula: C33H45 N O10
Molecular Weight: 615.71
Synonyms: Hypaconitine(6CI,7CI,8CI); 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine,aconitane-8,13,14,15-tetrol deriv.
Density: 1.35g/cm3
Melting Point: 197～198℃
Boiling Point: 671.3oC at 760 mmHg
Flash Point: 359.8oC
PSA: 133.22000
LogP: 1.22510
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Chemistry

Product Name: Hypaconitine (CAS NO.6900-87-4)


Molecular Formula: C33H45NO10 
Molecular Weight: 615.7111g/mol
Mol File: 6900-87-4.mol
Boiling point: 671.3 °C at 760 mmHg
Flash Point: 359.8 °C
Density: 1.35 g/cm3 
Surface Tension: 60.2 dyne/cm
Enthalpy of Vaporization: 103.61 kJ/mol
Vapour Pressure: 6.18E-19 mmHg at 25°C
XLogP3-AA: 0.9
H-Bond Donor: 2
H-Bond Acceptor: 11
Structure Descriptors of Hypaconitine (CAS NO.6900-87-4):
  Canonical SMILES: CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC
  Isomeric SMILES: CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC
  InChI: InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 
  InChIKey: FIDOCHXHMJHKRW-VHQVDBNASA-N
Product Categories: Miscellaneous Natural Products 

Specification

 Hypaconitine , its CAS NO. is 6900-87-4, the synonym is Aconitane-8,13,14,15-tetraol, 16,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate benzoate, (1-alpha,6-alpha,14-alpha,15-alpha,16-beta)- .