Basic information
- CAS
1617-72-7- Standard SMILES
CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3- InChIKey
BZNIIOGSANMIET-HWNNWUPFSA-N- Molecular formula
- C30H50O2
- Average molar mass
- 442.7 g/mol
Overview
Allobetulinol has been reported in Diospyros with data available.
Names & identifiers
- Preferred name
- Allobetulin
- IUPAC
- (1R,4R,5R,8R,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol
- English name
- ALLOBETULIN
- Molecular formula
- C30H50O2
- Molecular weight
- 442.72
Names & synonyms
AllobetulinAllobetulinol(+)-AllobetulinNSC 509021617-72-719,28-Epoxyoleanan-3-ol (3beta,18alpha,19beta)-Allobetuline3.beta.-HydroxyallobetulaneCHEBI:797764,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(17.3.2.01,18.04,17.05,14.08,13)tetracosan-10-ol4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol(3beta,18alpha)-19,28-epoxyoleanan-3-ol
Show more names
(18α)-19β,28-Epoxyoleanan-3β-olOleanan-3-ol, 19,28-epoxy-, (3β,18α,19β)-
3beta-HydroxyallobetulaneRefChem:11079618.alpha.-Oleanan-3.beta.-ol, 19.beta.,28-epoxy-18alpha-Oleanan-3beta-ol, 19beta,28-epoxy-BZNIIOGSANMIET-UHFFFAOYSA-N(1R,4R,5R,8R,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-olOleanan-3-ol, 19,28-epoxy-, (3beta,18alpha,19beta)-CHEMBL496855
Database identifiers
- CAS
1617-72-7- PubChem CID
- 11080733
- ChEMBL
CHEMBL496855- Nikkaji
- J14.387A、J3.625.855A
Properties
Computed structural properties
- XLogP
- 8.1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 801
Physicochemical properties
- Melting point
- 260 · 260-261 °C(Solv: ethanol (64-17-5))
- Boiling point
- 513.7 · 513.7±23.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- pka
- 15.19 · 15.19±0.70(Predicted)
Chemistry & industry
Suppliers2 total
上海萄普生物医药技术有限公司15900573766 18018507602 · [email protected]
湖北萃园生物科技有限公司18162795156 18162795156 · [email protected]
Additional notes
DefinitionChEBI: A triterpenoid that is (18alpha)-19,28-epoxyoleanane substituted by a hydroxy group at position 3.
Related reactions
3 records
Compound notes
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