ChemSpider 2D Image | Reserpine | C33H40N2O9

Reserpine

  • Molecular FormulaC33H40N2O9
  • Average mass608.679 Da
  • Monoisotopic mass608.273376 Da
  • ChemSpider ID5566
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,2R,3R,4aS,13bR,14aS)-2,11-diméthoxy-3-{[(3,4,5-triméthoxyphényl)carbonyl]oxy}-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodécahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoléine-1-carboxylate de méthyle
(3β,16β,17α,18β,20α)-11,17-Diméthoxy-18-[(3,4,5-triméthoxybenzoyl)oxy]yohimban-16-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-25-00-01319 [Beilstein]
50-55-5 [RN]
methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-{[(3,4,5-trimethoxyphenyl)carbonyl]oxy}-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate
Methyl (3β,16β,17α,18β,20α)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate [ACD/IUPAC Name]
Methyl 18b-Hydroxy-11,17a-dimethoxy-3b,20a-yohimban-16b-carboxylate 3,4,5-Trimethoxybenzoate (Ester)
Methyl-(1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-{[(3,4,5-trimethoxyphenyl)carbonyl]oxy}-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isochinolin-1-carboxylat
Methyl-(3β,16β,17α,18β,20α)-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]johimban-16-carboxylat [German] [ACD/IUPAC Name]
Reserpine [BAN] [INN] [USAN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

83580_FLUKA [DBID]
AI3-50146 [DBID]
AIDS059773 [DBID]
AIDS-059773 [DBID]
BRN 0102014 [DBID]
C06539 [DBID]
Caswell No. 722A [DBID]
CCRIS 550 [DBID]
D00197 [DBID]
DivK1c_000012 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      off-white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but darkens slowly in light. Combustible. Incompatible with strong acids, reducing agents, oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 420 mg kg-1, IPR-RAT LD50 44 mg kg-1, IVN-RAT LD50 15 mg kg-1, ORL-MUS LD50 200 mg kg-1, SCU-MUS LD50 52 mg kg-1, IPR-RBT LD50 7 mg kg-1, SCU-GPG LD50 65 mg kg-1, ORL-BWD LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      GHS07 Biosynth Q-100566
      H302 Biosynth Q-100566
      P264; P301+P312 Biosynth Q-100566
      Safety glasses if handling powder. Do not exceed the stateddose if taking as medication. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth Q-100566
    • Compound Source:

      Alkaloid from Rauwolfia serpentina, Rauwolfia vomitoria, Rauwolfia macrophylla , very many other Rauwolfia spp., Vinca minor, Alstonia constricta and many other spp. in the Apoc Zerenex Molecular [ZBioX-0081]
      Rauwolfia serpentina Microsource [01500526]
    • Bio Activity:

      Antiadrenergic; Zerenex Molecular [ZBioX-0081]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 700.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.620
Molar Refractivity: 160.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 15.70
ACD/KOC (pH 5.5): 80.10
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 503.63
ACD/KOC (pH 7.4): 2569.35
Polar Surface Area: 118 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 59.9±5.0 dyne/cm
Molar Volume: 458.2±5.0 cm3

Click to predict properties on the Chemicalize site


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