Ccris 4403
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Basic information
- CAS
67278-88-0- Standard SMILES
COC1C2C(=O)C34C(=O)c5c(O)cc(C)cc5C(=O)C35C3C(=O)C46C(=O)c4c(O)cc(C)cc4C(=O)C26C(C3OC)C15- InChIKey
ROBRFZABRZCKHN-UHFFFAOYSA-N- Molecular formula
- C32H24O10
- Average molar mass
- 568.5 g/mol
- Monoisotopic mass
- 568.13694696
Names & identifiers
- Preferred name
- Ccris 4403
- IUPAC
- 8,23-dihydroxy-14,28-dimethoxy-6,21-dimethylnonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone
- English name
- rugulin
- Molecular formula
- C32H24O10
- Molecular weight
- 568.532
Names & synonyms
CCRIS 44038,23-dihydroxy-14,28-dimethoxy-6,21-dimethylnonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexoneorb1985340AKOS040753863T34447rugulin7,15a,7a,15-[1,2,3,4]Butanetetrayl-7aH,15aH-pentaleno[1,6a-b:3a,4-b']dinaphthalene-5,6,8,13,14,16(7H,15H)-hexone, 4,12-dihydroxy-17,20-dimethoxy-2,10-dimethyl-, stereoisomer
Database identifiers
- CAS
67278-88-0- PubChem CID
- 125634
- DTXSID
DTXSID501031772
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 161 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 2
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,360
Chemistry & industry
Applications
DescriptionRugulin is a minor metabolite from Penicillium rugulosum and a naturally occurring bisanthraquinone.
Related reactions
0 records
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Compound notes
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