Basic information
- CAS
142505-92-8- Standard SMILES
C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1- InChIKey
RUIMBWGGEYKRPS-UBAHACBWSA-N- Molecular formula
- C25H30O13
- Average molar mass
- 538.5 g/mol
- Monoisotopic mass
- 538.16864101
Overview
Squalestatin-H1 is an organooxygen compound. It is functionally related to a tetracarboxylic acid.
Names & identifiers
- Preferred name
- Squalestatin 3
- IUPAC
- (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
- English name
- squalestatin 3
- Molecular formula
- C25H30O13
- Molecular weight
- 538.4979
Names & synonyms
Squalestatin 3142505-92-8Y30NG2NO9Q(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acidL-erythro-L-glycero-D-altro-7-Trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13-pentadeoxy-10-methylene-12-(phenylmethyl)-, 11-acetate, (7S)-(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo(3.2.1)octane-3,4,5-tricarboxylic acidRefChem:932122Squalestatin-H1UNII-Y30NG2NO9QCHEMBL418767(7S)-2,7-Anhydro-3,4-di-C-carboxy-8,9,10,12,13-pentadeoxy-10-methylene-12-(phenylmethyl)-L-erythro-L-glycero-D-altro-7-trideculo-7,4-furanosonic acid 11-acetateSQUALESTATIN III
Show more names
Squalestatin C
orb1909157CHEBI:212478BDBM50051872AKOS040746372HY-125324T24826Q27294193(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 217 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 12
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 974
Physicochemical properties
- Boiling point
- 812.9 · 812.9±65.0 °C(Predicted)
- Density
- 1.537 · 1.537±0.06 g/cm3(Predicted)
- pka
- 1.82 · 1.82±0.70(Predicted)
- FDA UNII
- 30 NG2NO9Q · Y30NG2NO9Q
Chemistry & industry
Applications
UsesSqualestatin 3 is a secondary metabolite, which can be isolated from Phoma. Squalestatin 3 is an inhibitor for squalene synthase with an IC50 of 6 nM[1].
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…