4H-Inden-4-one, 6-[4-[[6-deoxy-4-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-galactopyranosyl]oxy]-3,7-dimethyl-2,6-octadienyl]octahydro-6-hydroxy-5-(3-hydroxy-2,6-dimethyl-1,5-heptadienyl)-3a,7-dimethyl-
Basic information
- CAS
121541-66-0- Standard SMILES
CC(C)=CCCC(O)=C(C)C1C(=O)C2(C)CCCC2C(C)C1(O)CC=C(C)C(CC=C(C)C)OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O- InChIKey
VPRGQVIDASPYHK-UHFFFAOYSA-N- Molecular formula
- C42H68O12
- Average molar mass
- 765 g/mol
- Monoisotopic mass
- 764.4710776
Names & identifiers
- Preferred name
- 4H-Inden-4-one, 6-[4-[[6-deoxy-4-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-galactopyranosyl]oxy]-3,7-dimethyl-2,6-octadienyl]octahydro-6-hydroxy-5-(3-hydroxy-2,6-dimethyl-1,5-heptadienyl)-3a,7-dimethyl-
- IUPAC
- 6-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-(3-hydroxy-7-methylocta-2,6-dien-2-yl)-3a,7-dimethyl-1,2,3,5,7,7a-hexahydroinden-4-one
Names & synonyms
DTXSID401098452121541-66-04H-Inden-4-one, 6-[4-[[6-deoxy-4-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-galactopyranosyl]oxy]-3,7-dimethyl-2,6-octadienyl]octahydro-6-hydroxy-5-(3-hydroxy-2,6-dimethyl-1,5-heptadienyl)-3a,7-dimethyl-
Database identifiers
- CAS
121541-66-0- PubChem CID
- 165366010
- DTXSID
DTXSID401098452
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,430
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Compound notes
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