Basic information
- CAS
93860-23-2- Standard SMILES
CC1=CC2OC3CC4OC(=O)/C=C\C=C/C5(C(C)O)OCC/C(=C/C(=O)OCC2(CC1)C4(C)C31CO1)C5O- InChIKey
MUACSCLQRGEGOE-OXMYJKDCSA-N- Molecular formula
- C29H36O9
- Average molar mass
- 528.6 g/mol
- Monoisotopic mass
- 528.23593272
Names & identifiers
- Preferred name
- Novel trichothecene
- IUPAC
- (1Z,19Z,21Z)-27-hydroxy-23-(1-hydroxyethyl)-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione
Names & synonyms
NOVEL TRICHOTHECENE93860-23-2Satratoxin H, stereoisomerDTXSID90420450NSC349153NSC-349153(10Z,12Z)-25-Hydroxy-9-(1-hydroxyethyl)-16a,21-dimethyl-6,7,16,16a,22,23-hexahydro-1H,3H,18H,19aH-spiro[5,9:16,18-dimethano[1,6,12]trioxacyclooctadecino[3,4-d][1]benzopyran-17,2'-oxirane]-3,14(9H)-dione
Database identifiers
- CAS
93860-23-2- PubChem CID
- 5477707
- DTXSID
DTXSID90420450- Nikkaji
- J42.248G
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 1
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,150
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…