Basic information
- CAS
66107-37-7- Standard SMILES
C=C(C)[C@]12C[C@@H](C)[C@@]34OC5(CCCCCCC[C@@H](C)C6C(C)C(OC(=O)c7ccccc7)C(O)(C(O)C7(CO)O[C@H]7C3[C@H]1O5)[C@@H]64)O2- InChIKey
IAPHKDDUYAWCMB-OGNKPKLOSA-N- Molecular formula
- C37H50O9
- Average molar mass
- 638.8 g/mol
- Monoisotopic mass
- 638.34548317
Names & identifiers
- Preferred name
- Daphnopsis factor R1
- IUPAC
- [(1R,2R,4R,5R,7S,15R,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-12-yl] benzoate
Names & synonyms
Daphnopsis factor R1Gnidimacrin, 18-de(benzoyloxy)-28-deoxy-66107-37-7
Database identifiers
- CAS
66107-37-7- PubChem CID
- 3085341
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,250
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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