(1S,1'S,4S,4'R,8R,8'R,9R,9'R,12S,12'S,13S,13'S,14S,14'S,16S,16'S,20S)-9,9',14,14'-tetrahydroxy-7,7,7',7'-tetramethylspiro[3,10,21-trioxahexacyclo[14.6.1.01,13.04,12.08,12.017,22]tricos-17(22)-ene-20,17'-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane]-2,2',18'-trione
Basic information
- Standard SMILES
CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@H]3[C@]23CO[C@@H](O)[C@H]13)C1=C4O[C@]2(CC1)C(=O)[C@]13C[C@H]2C[C@H](O)[C@H]1[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2OC3=O- InChIKey
TZQMRHIZWDWDLP-BLGOTVAGSA-N- Molecular formula
- C40H52O12
- Average molar mass
- 724.8 g/mol
- Monoisotopic mass
- 724.3458771
Names & identifiers
- Preferred name
- (1S,1'S,4S,4'R,8R,8'R,9R,9'R,12S,12'S,13S,13'S,14S,14'S,16S,16'S,20S)-9,9',14,14'-tetrahydroxy-7,7,7',7'-tetramethylspiro[3,10,21-trioxahexacyclo[14.6.1.01,13.04,12.08,12.017,22]tricos-17(22)-ene-20,17'-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane]-2,2',18'-trione
- IUPAC
- (1S,1'S,4S,4'R,8R,8'R,9R,9'R,12S,12'S,13S,13'S,14S,14'S,16S,16'S,20S)-9,9',14,14'-tetrahydroxy-7,7,7',7'-tetramethylspiro[3,10,21-trioxahexacyclo[14.6.1.01,13.04,12.08,12.017,22]tricos-17(22)-ene-20,17'-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane]-2,2',18'-trione
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 178 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 0
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,740
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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