Sorbitan, 3,4,6-trioleate
Basic information
- CAS
2141-89-1- Standard SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)CC1C(CO)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)C1OC(=O)CCCCCCC/C=C\CCCCCCCC- InChIKey
HTTYTSNFKHUNBF-IUPFWZBJSA-N- Molecular formula
- C61H110O7
- Average molar mass
- 955.5 g/mol
- Monoisotopic mass
- 954.82515584
Names & identifiers
- Preferred name
- Sorbitan, 3,4,6-trioleate
- IUPAC
- [5-(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-4-[(Z)-2-oxononadec-10-enyl]oxolan-2-yl]methyl (Z)-octadec-9-enoate
Names & synonyms
Sorbitan, 3,4,6-trioleateDTXSID308919082,5-Anhydro-4-deoxy-1,3-di-O-[(9Z)-octadec-9-enoyl]-4-[(10Z)-2-oxononadec-10-en-1-yl]hexitol2141-89-1
Database identifiers
- CAS
2141-89-1- PubChem CID
- 138394331
- DTXSID
DTXSID30891908
Properties
Computed structural properties
- XLogP
- 21.5
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 53
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,220
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Compound notes
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