3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl 2-hydroxypropanoate
Basic information
- CAS
84893-93-6- Standard SMILES
CC(O)C(=O)OC1[C@@H]2CC[C@@H]3C1(C[C@@H](O)[C@@]1(O)[C@@H](C[C@H](O)C1(C)C)[C@]3(C)O)C[C@@]2(C)O- InChIKey
XXODEMBNTRANPZ-NWRSHTILSA-N- Molecular formula
- C23H38O8
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.25666817
Names & identifiers
- Preferred name
- 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl 2-hydroxypropanoate
- IUPAC
- [(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate
Names & synonyms
DTXSID10100519384893-93-63,5,6,10,16-Pentahydroxygrayanotoxan-14-yl 2-hydroxypropanoateRefChem:1065853DTXCID1014320797,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-lactate, (2S,3as,4R,4ar,7R,8R,9as,11R,12R)-3beta,5,6beta,10,16-Pentahydroxy-13beta-grayanotoxan-14-yl 2-hydroxypropanoate
Database identifiers
- CAS
84893-93-6- PubChem CID
- 3069552
- DTXSID
DTXSID101005193
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 771
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Related reactions
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Compound notes
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