PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | dihydroergotamine | C33H37N5O5

dihydroergotamine

  • Molecular FormulaC33H37N5O5
  • Average mass583.677 Da
  • Monoisotopic mass583.279480 Da
  • ChemSpider ID10091
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(5'a,10a)-9,10-Dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione
(5'α,10α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [ACD/IUPAC Name]
(5'α,10α)-5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman [German] [ACD/IUPAC Name]
(5'α,10α)-5'-Benzyl-12'-hydroxy-2'-méthyl-3',6',18-trioxo-9,10-dihydroergotaman [French] [ACD/IUPAC Name]
2022
208-123-3 [EINECS]
511-12-6 [RN]
dihidroergotamina [Spanish] [INN]
dihydroergotamine [INN] [Wiki]
dihydroergotamine [French] [INN]
More...

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

436O5HM03C [DBID]
BRN 5720196 [DBID]
C07798 [DBID]
DHE-45 [DBID]
DivK1c_000592 [DBID]
KBio1_000592 [DBID]
KBio2_001537 [DBID]
KBio2_004105 [DBID]
KBio2_006673 [DBID]
KBio3_001429 [DBID]
More...
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Ether; Amide; Drug; Analgesic, Non-Narcotic; Sympatholytic; Vasoconstrictor Agent; Analgesic; Anti-Migraine Agent; Dopamine Agonist; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2750
    • Safety:

      N02CA01 Wikidata Q421336
    • Chemical Class:

      Ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (a s the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. ChEBI CHEBI:4562, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4562

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

Density: 1.5±0.1 g/cm3
Boiling Point: 899.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.0±3.0 kJ/mol
Flash Point: 497.8±34.3 °C
Index of Refraction: 1.727
Molar Refractivity: 159.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 12.83
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 45.34
ACD/KOC (pH 7.4): 447.07
Polar Surface Area: 118 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 79.9±5.0 dyne/cm
Molar Volume: 400.8±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement