Benzyl ursolate
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Basic information
- CAS
192211-41-9- Standard SMILES
C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)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
FUFAPKOCRZYSHH-CVTBAMPXSA-N- Molecular formula
- C37H54O3
- Average molar mass
- 546.8 g/mol
- Monoisotopic mass
- 546.40729558
Names & identifiers
- Preferred name
- Benzyl ursolate
- IUPAC
- benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
- English name
- Benzyl ursolate
- Molecular formula
- C37H54O3
- Molecular weight
- 546.82
Names & synonyms
Benzyl ursolate192211-41-9UNII-G6IKF0I8B4G6IKF0I8B4URSOLIC ACID BENZYL ESTERDTXSID30172800URS-12-EN-28-OIC ACID, 3-HYDROXY-, PHENYLMETHYL ESTER, (3.BETA.)-RefChem:118906BENZYL URSOLATE [INCI]DTXCID6095291URS-12-EN-28-OIC ACID, 3-HYDROXY-, PHENYLMETHYL ESTER, (3BETA)-benzyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Show more names
PuriActives?BENZYL URSOLATE(3β)-3-Hydroxy-urs-12-en-28-oic acid phenylmethyl ester(3beta)-3-Hydroxy-urs-12-en-28-oic acid phenylmethyl esterUrs-12-en-28-oic acid, 3-hydroxy-, phenylmethyl ester, (3β)-
SCHEMBL9891363CHEMBL5197741FUFAPKOCRZYSHH-CVTBAMPXSA-NBenzyl 3beta-hydroxyurs-12-en-28-oateQ27278843(1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-benzyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4-a-carboxylate
Properties
Computed structural propertiesFilling in
- XLogP
- 9.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,020
Physicochemical properties
- Melting point
- 180 · 180-182 °C(Solv: ethanol (64-17-5))
- Boiling point
- 607.2 · 607.2±55.0 °C(Predicted)
- Density
- 1.09 · 1.09±0.1 g/cm3(Predicted)
- pka
- 15.15 · 15.15±0.70(Predicted)
- Cosmetics Ingredients Functions
- SKIN CONDITIONING - EMOLLIENTSKIN CONDITIONING
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 6 IKF0I8B4 · G6IKF0I8B4
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
3 records
Compound notes
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