Basic information
- CAS
135308-99-5- Standard SMILES
O=C(OC1OC2COC(=O)c3cc(Oc4c(C(=O)OC5OC6COC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC6C6OC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)OC56)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC12)c1cc(O)c(O)c(O)c1- InChIKey
ORFBKJHXSVFIOK-UHFFFAOYSA-N- Molecular formula
- C82H54O52
- Average molar mass
- 1,871.3 g/mol
- Monoisotopic mass
- 1,870.1581119
Overview
Heterophylliin D has been reported in Syzygium aromaticum with data available.
Names & identifiers
- Preferred name
- Heterophylliin D
- IUPAC
- (7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 3,4,5-trihydroxy-2-[[7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoate
Names & synonyms
Heterophylliin D135308-99-5RefChem:145872(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo(20.17.0.02,19.05,10.011,16.026,31.032,37)nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 3,4,5-trihydroxy-2-((7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo(20.17.0.02,19.05,10.011,16.026,31.032,37)nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl)oxy)benzoate(7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 3,4,5-trihydroxy-2-[[7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoateDTXSID101316675
Database identifiers
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 877 Ų
- Hydrogen bond donors
- 29
- Hydrogen bond acceptors
- 52
- Rotatable bonds
- 8
- Heavy atoms
- 134
- Formal charge
- 0
- Complexity
- 4,310
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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