Basic information
- Standard SMILES
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3- InChIKey
FUZMQNZACIFDBL-UHFFFAOYSA-N- Molecular formula
- C39H44N2O7
- Average molar mass
- 652.8 g/mol
- Monoisotopic mass
- 652.31485175
Overview
Isohernandezine is a tannin.
Names & identifiers
- Preferred name
- Isohernandezine
- IUPAC
- 9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene
Names & synonyms
Isohernandezine5,6,6',7,12-Pentamethoxy-2,2'-dimethylberbamanpentamethoxy(dimethyl)[?]NSC626650Hernandezine (, )ChemDiv1_028128HMS666O12CHEBI:184058DTXSID601351024GAA68113NSC209848STK676702
Show more names
AKOS001740549AKOS022015557NSC-209848NCGC00163562-01ST085135Berbaman, 5,6,6',7,12-pentamethoxy-2, 2'-dimethyl-, (1.beta.)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22. 6.2.2<3,6>.1<8,12>.1<14,18>.0<22,36>.0<27,31>]hexatriaconta-3(33),4,6(34),8(35 ),9,11,18(36),19,21,24,26,31-dodecaene9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene
Database identifiers
- PubChem CID
- 308359
- DTXSID
DTXSID601351024- ChEBI
CHEBI:184058
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,030
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…