Basic information
- CAS
120931-43-3- Standard SMILES
COc1ccc2c(OC)c3c(nc2c1OC)O[C@@H]1[C@H]3[C@@H]2c3c(c4ccccc4[nH]c3=O)OC(C)(C)[C@H]12- InChIKey
ZTSCGHFGGQONGE-XHFAZCCNSA-N- Molecular formula
- C28H26N2O6
- Average molar mass
- 486.5 g/mol
- Monoisotopic mass
- 486.17908655
Overview
Haplodimerine is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle.
Names & identifiers
- Preferred name
- Haplodimerine
- IUPAC
- (1S,2S,14R,15S)-4,8,9-trimethoxy-16,16-dimethyl-13,17-dioxa-11,25-diazaheptacyclo[13.12.0.02,14.03,12.05,10.018,27.019,24]heptacosa-3,5(10),6,8,11,18(27),19,21,23-nonaen-26-one
Names & synonyms
Haplodimerine120931-43-3C10691AC1L9DMHCHEBI:5617DTXSID10332001(1S,2S,14R,15S)-4,8,9-trimethoxy-16,16-dimethyl-13,17-dioxa-11,25-diazaheptacyclo[13.12.0.02,14.03,12.05,10.018,27.019,24]heptacosa-3,5(10),6,8,11,18(27),19,21,23-nonaen-26-oneQ27106825(6aS,6bR,13bS,13cS)-9,10,13-Trimethoxy-6,6-dimethyl-6,6a,6b,13b,13c,15-hexahydro-14H-quinolino[3''',2''':4'',5'']furo[2'',3'':3',4']cyclobuta[1',2':4,5]pyrano[3,2-c]quinolin-14-one
Database identifiers
- CAS
120931-43-3- PubChem CID
- 442909
- DTXSID
DTXSID10332001- ChEBI
CHEBI:5617- Nikkaji
- J2.774.658F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 88.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 952
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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