Basic information
- Standard SMILES
CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O- InChIKey
DBUCFOVFALNEOO-UHFFFAOYSA-N- Molecular formula
- C32H49NO9
- Average molar mass
- 591.7 g/mol
- Monoisotopic mass
- 591.34073215
Overview
(1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 2-methylbut-2-enoate has been reported in Veratrum viride with data available.
Names & identifiers
- Preferred name
- (1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-22-yl) 2-methylbut-2-enoate
- IUPAC
- (1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 2-methylbut-2-enoate
Names & synonyms
RefChem:1049189(1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-22-yl) 2-methylbut-2-enoateSCHEMBL30467143DTXSID508616038051-02-3AAA06259NS000084684,12,14,16,17,20-Hexahydroxy-4,9-epoxycevan-3-yl 2-methylbut-2-enoate
Database identifiers
- CAS
8051-02-3- PubChem CID
- 5658
- DTXSID
DTXSID50861603- EC Number
- 617-100-0
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,230
Safety & regulation
GHS classification
GHS Classification
Warning
H315: Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Hazard information
Hazard Classes and CategoriesEye irritation - category 2
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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