Lablaboside C
Basic information
- CAS
209802-42-6- Standard SMILES
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4)OC(CO)C(O)C2O)C(O)C(O)C1O- InChIKey
BHKRIROTIBILJW-UHFFFAOYSA-N- Molecular formula
- C60H96O28
- Average molar mass
- 1,265.4 g/mol
- Monoisotopic mass
- 1,264.6088124
Names & identifiers
- Preferred name
- Lablaboside C
- IUPAC
- 6-[[8a-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Names & synonyms
Lablaboside CSCHEMBL29934447
Database identifiers
- CAS
209802-42-6- PubChem CID
- 85238554
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 450 Ų
- Hydrogen bond donors
- 16
- Hydrogen bond acceptors
- 28
- Rotatable bonds
- 15
- Heavy atoms
- 88
- Formal charge
- 0
- Complexity
- 2,510
Experimental & physicochemical properties
Melting Point222 - 223.5 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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