Deglucomusennin
Basic information
- CAS
25314-45-8- Standard SMILES
CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1- InChIKey
TVXISIJXIXGTQS-YPDZYSHISA-N- Molecular formula
- C45H72O16
- Average molar mass
- 869 g/mol
- Monoisotopic mass
- 868.4820362
Names & identifiers
- Preferred name
- Deglucomusennin
- IUPAC
- (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Names & synonyms
Deglucomusennin25314-45-8NSC106555NSC-106555
Database identifiers
- CAS
25314-45-8- PubChem CID
- 267362
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 255 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 7
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,670
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Compound notes
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