Basic information
- CAS
81340-34-3- Standard SMILES
C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC=C5[C@@H]4CC[C@]4(C)C(C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1- InChIKey
LYTOHESBUGTAQI-PHJPSXNCSA-N- Molecular formula
- C29H38O9
- Average molar mass
- 530.6 g/mol
- Monoisotopic mass
- 530.25158279
Names & identifiers
- Preferred name
- Humistratin
- IUPAC
- (1S,3R,5S,7R,9R,10S,12R,14R,15S,18R,22R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-23-ene-14-carbaldehyde
Names & synonyms
HUMISTRATIN81340-34-3DTXSID60320913NSC366224NSC-366224(3aR,5aS,6aR,7aS,9R,11R,11aS,12aR,13aR,13bS,15aR)-3a,11,11a-Trihydroxy-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-1,2,3,3a,5,5a,6,6a,9,10,11,11a,12a,13,13b,14,15,15a-octadecahydro-7aH,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-13a-carbaldehyde
Database identifiers
- CAS
81340-34-3- PubChem CID
- 339486
- DTXSID
DTXSID60320913
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,120
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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