Basic information
- CAS
20991-71-3- Standard SMILES
CC(=O)OC1CC2C(CCC3CC(OC4CC(O)C(OC5CC(O)C(OC6CC(O)C(O)C(C)O6)C(C)O5)C(C)O4)CCC32C)C2(O)CCC(C3=CC(=O)OC3)C12C- InChIKey
RNBLZKNCMWHSIG-UHFFFAOYSA-N- Molecular formula
- C43H66O15
- Average molar mass
- 823 g/mol
- Monoisotopic mass
- 822.44017139
Names & identifiers
- Preferred name
- 12-(Acetyloxy)-3-{[2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide
- IUPAC
- [3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate
Names & synonyms
DTXSID70943298NS0005215312-(Acetyloxy)-3-{[2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide
Database identifiers
- CAS
20991-71-3- PubChem CID
- 89409
- DTXSID
DTXSID70943298
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 9
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,560
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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