3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Basic information
- CAS
167324-05-2- Standard SMILES
CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1- InChIKey
HIHIZXGBLKEXFB-UHFFFAOYSA-N- Molecular formula
- C42H66O17
- Average molar mass
- 843 g/mol
- Monoisotopic mass
- 842.43000063
Names & identifiers
- Preferred name
- 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
- IUPAC
- 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
Names & synonyms
167324-05-2GlucotenuifolineNSC2526263-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acidDTXSID804200053-[(2-O-Hexopyranosylhexopyranosyl)oxy]-2,27-dihydroxyolean-12-ene-23,28-dioic acid
Database identifiers
- CAS
167324-05-2- PubChem CID
- 5458487
- DTXSID
DTXSID80420005
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 294 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 9
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,640
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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