Basic information
- CAS
4356-31-4- Standard SMILES
C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12- InChIKey
XXCPTCZYFSRIGU-UHFFFAOYSA-N- Molecular formula
- C31H48O3
- Average molar mass
- 468.7 g/mol
- Monoisotopic mass
- 468.36034539
Names & identifiers
- Preferred name
- methyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
- IUPAC
- methyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
- English name
- Betulonicacidmethylester
- Molecular formula
- C31H48O3
- Molecular weight
- 468.71
Names & synonyms
methyl 3-oxolup-20(29)-en-28-oate4356-31-4methyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylateBetulonicacidmethylesterC31H48O3NSC152535Oprea1_601951DTXSID50302662AKOS000589030AKOS024286292NSC-152535ST092790
Show more names
MethylBetulonateLup-20(29)-en-28-oic acid, 3-oxo-, methyl ester1-isopropenyl-9-keto-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid methyl ester
methyl 1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2, 10>.0<5,9>.0<14,19>]henicosane-5-carboxylatemethyl 1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylateOprea1_601951, MolPort-001-960-393, NSC152535, CID289986, BAS 01279914, 4356-31-4
Properties
Computed structural properties
- XLogP
- 8.2
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 918
Physicochemical properties
- Melting point
- 165 °C · 165 °C
- Boiling point
- 521.3 · 521.3±33.0 °C(Predicted)
- Density
- 1.033 · 1.033±0.06 g/cm3(Predicted)
- solubility
- 5 mg/ml · DMF: 5 mg/ml
- form
- A crystalline solid
Chemistry & industry
Applications
UsesMethyl betulonate (Betulonic acid methyl ester) is a triterpenoid. Methyl betulonate inhibits cell growth of eight tumor (including resistant) and two normal fibroblast cell lines with the IC50s >50.0 μM[1].
Suppliers3 total
ChemeGen 中国18818260767 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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