Basic information
- CAS
21059-42-7- Standard SMILES
CCOC(=O)OC1CCC2(C)C(CC(=O)C3C2CC(=O)C2(C)C(C(C)CCC(=O)OC)CCC32)C1- InChIKey
ZVEMQMLASDHXDY-UHFFFAOYSA-N- Molecular formula
- C28H42O7
- Average molar mass
- 490.6 g/mol
- Monoisotopic mass
- 490.29305367
Names & identifiers
- Preferred name
- Methyl 3alpha-[(ethoxycarbonyl)oxy]-7,12-dioxo-5beta-cholan-24-oate
- IUPAC
- methyl 4-(3-ethoxycarbonyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
- English name
- methyl 3alpha-[(ethoxycarbonyl)oxy]-7,12-dioxo-5beta-cholan-24-oate
- Molecular formula
- C28H42O7
- Molecular weight
- 490.63
Names & synonyms
21059-42-7EINECS 244-184-2Methyl 3alpha-((ethoxycarbonyl)oxy)-7,12-dioxo-5beta-cholan-24-oatemethyl 3alpha-[(ethoxycarbonyl)oxy]-7,12-dioxo-5beta-cholan-24-oateRefChem:355184244-184-2methyl 3-[(ethoxycarbonyl)oxy]-7,12-dioxocholan-24-oatemethyl 4-(3-ethoxycarbonyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoateDTXSID20943369METHYL 3ALPHA-ETHOXYCARBONYLOXY-7,12-DIKETOCHOLANATE3α-(Ethoxycarbonyl)oxy-7,12-dioxo-5β-cholan-24-oic acid methyl esterCholan-24-oic acid, 3-[(ethoxycarbonyl)oxy]-7,12-dioxo-, methyl ester, (3α,5β)- (9CI)
Database identifiers
- CAS
21059-42-7- PubChem CID
- 89425
- DTXSID
DTXSID20943369- EC Number
- 244-184-2
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 96 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 867
Physicochemical properties
- Hazard statements
- 413 · H413
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
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Safety data
- Hazard statements
- H413
Chemistry & industry
Suppliers1 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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