CID 6442166
Basic information
- CAS
97560-25-3- Standard SMILES
CC1=C\[C@H](C)C[C@@]2(C)CC[C@@H](O2)C23CC[C@](C=O)(C[C@@H](O2)[C@H]2O[C@](C)(CC2=O)[C@@H](O)[C@@H]2CCC4(CCC[C@H](O4)[C@@H](C)C(=O)OC4C[C@@H]([C@@]5(O)OCC[C@@H](C)[C@H]5O)O[C@@H]4\C=C\1)O2)O3- InChIKey
BFHAYPLBUQVNNJ-GIUXHGRCSA-N- Molecular formula
- C47H68O15
- Average molar mass
- 873 g/mol
- Monoisotopic mass
- 872.45582146
Overview
Pectenotoxin 3 is a polycyclic ether and a spiroketal. It has a role as a marine metabolite.
Names & identifiers
- Preferred name
- CID 6442166
- IUPAC
- (2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carbaldehyde
Names & synonyms
Pectenotoxin 397560-25-3JGH274AT84Pectenotoxin 1, 43-deoxy-43-oxo-UNII-JGH274AT84DTXSID30893720CHEBI:192227NS00120367(2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-Dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1~1,35~.1~2,5~.1~20,24~.1~24,27~.1~29,32~.0~12,16~]tritetraconta-8,10-diene-35-carbaldehyde(2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-35-carbaldehyde
Database identifiers
- CAS
97560-25-3- PubChem CID
- 6442166
- DTXSID
DTXSID30893720- ChEBI
CHEBI:192227
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 2
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,800
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationRegulation (EC) No 178/2002 (amended)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…