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-ZAPOICBTSA-N- Molecular formula
- C30H50O2
- Average molar mass
- 442.7 g/mol
- Monoisotopic mass
- 442.38108083
Overview
Uvaol is a triterpenoid. It has a role as a metabolite.
Names & identifiers
- Preferred name
- Uvaol
- IUPAC
- (3S,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
Uvaol545-46-0Urs-12-ene-3beta,28-diolW599R31ROT(3S,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-olNSC-159627(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-olUrs-12-ene-3 beta,28-diolRefChem:193427(3 beta)-urs-12-ene-3,28-diol208-888-3Urs-12-ene-3,28-diol
Show more names
UfaUVAOL(SH)UVAOL hplcUVAOL(AS) 10mgUVAOL WITH HPLC12-URSEN-3B,28-DIOL"12-Ursen-3-β,28-diol"12-URSEN-3BETA, 28 DIOL
Urs-12-ene-3,28-diol, (3b)-MFCD00009620CHEMBL399873(3beta)-Urs-12-ene-3,28-diolUNII-W599R31ROTDTXSID901350099(3ss)-Urs-12-ene-3,28-diol; 3,28-Dixydroxyurs-12-ene; 3ss,28-Dihydroxyurs-12-ene; UvalolEINECS 208-888-3
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
Experimental & physicochemical properties
Physical DescriptionSolid
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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.
Not Classified
Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- 3
- risk_code
- 22
- safety_code
- 22-45
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
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
Suppliers94 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
济南药德生物科技有限公司17805033575; 17805033575 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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