Schweinfurthin D
Basic information
- CAS
313057-04-4- Standard SMILES
COc1cc(/C=C/c2cc(O)c(C/C=C(\C)CCCC(C)(C)O)c(O)c2)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2- InChIKey
HKMAXLOTLCRJQJ-FNJKTTKMSA-N- Molecular formula
- C35H48O7
- Average molar mass
- 580.7 g/mol
- Monoisotopic mass
- 580.34000387
Overview
Schweinfurthin D has been reported in Macaranga schweinfurthii with data available.
Names & identifiers
- Preferred name
- Schweinfurthin D
- IUPAC
- (2S,3R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
Names & synonyms
Schweinfurthin D313057-04-4DTXSID70349216(2S,3R,4aR,9aR)-7-[(E)-2-[3,5-dihydroxy-4-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol(2S,3R,4aR,9aR)-7-((E)-2-(3,5-dihydroxy-4-((E)-7-hydroxy-3,7-dimethyloct-2-enyl)phenyl)ethenyl)-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diolRefChem:181870DTXCID90300288InChI=1/C35H48O7/c1-21(9-8-14-33(2,3)40)10-13-25-26(36)16-23(17-27(25)37)12-11-22-15-24-19-30-34(4,5)32(39)28(38)20-35(30,6)42-31(24)29(18-22)41-7/h10-12,15-18,28,30,32,36-40H,8-9,13-14,19-20H2,1-7H3/b12-11+,21-10+/t28-,30-,32-,35-/m1/sNSC713342SCHEMBL12845798SCHEMBL31547371NSC-713342
Show more names
(2S,3R,4aR,9aR)-7-[(E)-2-{3,5-Dihydroxy-4-[(2E)-7-hydroxy-3,7-dimethyloct-2-en-1-yl]phenyl}ethen-1-yl]-5-methoxy-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3-diol
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 947
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