(3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
Basic information
- CAS
545-46-0- Standard SMILES
C[C@H]1[C@H](C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12- InChIKey
XUARCIYIVXVTAE-HGBZRQGGSA-N- Molecular formula
- C30H50O2
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.38108083
Overview
urs-12-ene-3β,28-diol has been reported in Callistemon citrinus, Maclura pomifera, and other organisms with data available.
Names & identifiers
- Preferred name
- (3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
- IUPAC
- (3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
- English name
- UVAOL
- Molecular formula
- C30H50O2
- Molecular weight
- 442.72
Names & synonyms
(3R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-olSCHEMBL19858821NSC159627E80760UfaUVAOLUVAOL(SH)UVAOL hplcUVAOL(AS) 10mgUVAOL WITH HPLC12-URSEN-3B,28-DIOLURS-12-ENE-3,28-DIOL
Show more names
"12-Ursen-3-β,28-diol"12-URSEN-3BETA, 28 DIOL
Database identifiers
- CAS
545-46-0- PubChem CID
- 293273
Properties
Computed structural properties
- XLogP
- 7.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 799
Physicochemical properties
- Melting point
- 223 · 223-225 °C (lit.)
- Boiling point
- 523.7 · 523.7±50.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Solid
- pka
- 15.09 · 15.09±0.10(Predicted)
- color
- White to Off-White
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChIKey
- XUARCIYIVXVTAE-ZAPOICBTSA-N
- SMILES
- C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
- LogP
- 9.13 · 9.130 (est)
- CAS DataBase Reference
- 545 · 545-46-0
- FDA UNII
- 599 R31ROT · W599R31ROT
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 25 · NA.25
- Risk Statements
- 22 · 22
- Safety Statements
- 22 · 22-45
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- risk_code
- 22
- safety_code
- 22-45
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesUvaol can attenuate pleuritis and eosinophillic inflammation in mice that is induced by ovalbumin. It is an essential reagent in the synthesis of aminopropoxytriterpenoids that have anticancer activity.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A natural product found in Rhododendron ferrugineum.
Suppliers
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Related reactions
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Compound notes
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