6,15-Dihydroxy-18-(1-hydroxyethyl)-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione

HCID 430232

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Basic information

CAS: 63783-94-8
Standard SMILES: CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCC(O)C5(C)OC5C(=O)OCC2(CC1O)C4(C)C31CO1
InChIKey: ZGOCMMMDEQOCDU-UHFFFAOYSA-N
Molecular formula: C29H38O11
Average molar mass: 562.6 g/mol
Monoisotopic mass: 562.24141202

Names & identifiers

Preferred name: 6,15-Dihydroxy-18-(1-hydroxyethyl)-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione
IUPAC: 6,15-dihydroxy-18-(1-hydroxyethyl)-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione

Names & synonyms

MLS00270304363783-94-8Neuro_000138CHEMBL1717693DTXSID001109641SMR001566851Verrucarin A, 7a(2)-deoxo-2a(2)-deoxy-2a(2),3a(2)-epoxy-4a(2),8-dihydroxy-7a(2)-[(1R)-1-hydroxyethyl]-, (2a(2)S,3a(2)R,4a(2)S,7a(2)R,8R)-

Database identifiers

CAS: 63783-94-8
PubChem CID: 430232
ChEMBL: CHEMBL1717693

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 157 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 11
Rotatable bonds: 1
Heavy atoms: 40
Formal charge: 0
Complexity: 1,160

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