Basic information
- CAS
136565-69-0- Standard SMILES
COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3- InChIKey
AVAQRWVGWWNBIN-CUAUGLLKSA-N- Molecular formula
- C32H34O10
- Average molar mass
- 578.6 g/mol
- Monoisotopic mass
- 578.21519728
Overview
(3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol has been reported in Blackwellomyces pseudomilitaris and Cordyceps with data available.
Names & identifiers
- Preferred name
- (3S,4S)-5-((3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo(g)isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo(g)isochromene-4,10-diol
- IUPAC
- (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol
- English name
- Es 242-4
- Molecular weight
- 578.61
Names & synonyms
(3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol(3S,4S)-5-((3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo(g)isochromen-5-yl)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo(g)isochromene-4,10-diolRefChem:208360Sid24841469MLS000876833SMR000440565(3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benz[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benz[g]isochromene-4,10-diolCHEMBL399293MEGxm0_000098orb1990907ACon0_001059ACon1_001491
Show more names
Es 242-4
BDBM50572cid_10257591DTXSID801347653HMS2270B23AKOS040735934NCGC00180451-01T125980BRD-K96774666-001-01-3
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 850
Physicochemical properties
- Boiling point
- 792.313 · 792.313±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.36 · 1.360±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.385 · 7.385±0.60(predicted)
Chemistry & industry
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
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Compound notes
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