Basic information
- CAS
60796-71-6- Standard SMILES
C=C(C)C12CC(COC(=O)c3ccccc3)C34OC5(OC1C3C1OC1(COC(=O)CCCCCCCCCCCCCCC)C(O)C1(O)C(OC(=O)c3ccccc3)C(C)C(C(C)CCCCCCC5O)C14)O2- InChIKey
FIXBTCJNFYGENP-UHFFFAOYSA-N- Molecular formula
- C60H84O13
- Average molar mass
- 1,013.3 g/mol
- Monoisotopic mass
- 1,012.59119273
Names & identifiers
- Preferred name
- Gnidimacrin-20-palmitate
- IUPAC
- [12-benzoyloxy-9-(hexadecanoyloxymethyl)-10,11,22-trihydroxy-13,15-dimethyl-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-2-yl]methyl benzoate
Names & synonyms
Gnidimacrin-20-palmitateGnidimacrin, 20-hexadecanoate60796-71-6NSC 261424Hexadecanoic acid, (16-(benzoyloxy)-4-((benzoyloxy)methyl)eicosahydro-7,16a,17-trihydroxy-14,15-dimethyl-2-(1-methylethenyl)-17aH-1,6:2,6-diepoxybenz(7,8)oxireno(5,6)azuleno(8,1-bc)oxacyclotridecin-17a-yl)methyl ester, (1R-(1R*,2R*,4S*,4aR*,6S*,7R*,14R*,14aS*,15S*,16S*,16aS*,16bR*,17S*,17aR*,18aS*,18bS*))-NSC261424Gnidimacrin 20-palmitateGNIDIA B637436K180 ORIGINNSC-261424
Database identifiers
- CAS
60796-71-6- PubChem CID
- 429657
Properties
Computed structural properties
- XLogP
- 13.4
- Topological polar surface area
- 180 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 25
- Heavy atoms
- 73
- Formal charge
- 0
- Complexity
- 1,900
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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