1-benzyl-4-(8,11-dihydroxy-4-methylundec-1-enyl)-7-methyl-6-methylidene-2,3,4,5,7,7a-hexahydro-1H-isoindole-3a,5-diol
Basic information
- CAS
14110-73-7- Standard SMILES
C=C1C(C)C2C(Cc3ccccc3)NCC2(O)C(C=CCC(C)CCCC(O)CCCO)C1O- InChIKey
IMSGHUBCVJVMDU-UHFFFAOYSA-N- Molecular formula
- C29H45NO4
- Average molar mass
- 471.7 g/mol
- Monoisotopic mass
- 471.33485892
Names & identifiers
- Preferred name
- 1-benzyl-4-(8,11-dihydroxy-4-methylundec-1-enyl)-7-methyl-6-methylidene-2,3,4,5,7,7a-hexahydro-1H-isoindole-3a,5-diol
- IUPAC
- 1-benzyl-4-(8,11-dihydroxy-4-methylundec-1-enyl)-7-methyl-6-methylidene-2,3,4,5,7,7a-hexahydro-1H-isoindole-3a,5-diol
- English name
- 1-Benzyl-4-(8,11-dihydroxy-4-methyl-1-undecenyl)-5,6,7,7a-tetrahydro-7-methyl-6-methylene-3a,5(4H)-isoindolinediol
- Molecular formula
- C29H45NO4
- Molecular weight
- 471.67
Names & synonyms
14110-73-7AGN-PC-0JU4EC1-benzyl-4-(8,11-dihydroxy-4-methylundec-1-enyl)-7-methyl-6-methylidene-2,3,4,5,7,7a-hexahydro-1H-isoindole-3a,5-diolDTXSID203482391-Benzyl-4-(8,11-dihydroxy-4-methylundec-1-en-1-yl)-7-methyl-6-methylideneoctahydro-3aH-isoindole-3a,5-diol1-Benzyl-4-(8,11-dihydroxy-4-methyl-1-undecenyl)-5,6,7,7a-tetrahydro-7-methyl-6-methylene-3a,5(4H)-isoindolinediol
Database identifiers
- CAS
14110-73-7- PubChem CID
- 633280
- DTXSID
DTXSID20348239
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 93 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 661
Physicochemical properties
- Melting point
- 136 · 136-138 °C
- Boiling point
- 609.523 · 609.523±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.13 · 1.130±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.092 · 14.092±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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