10,10a(2),17,17a(2)-Tetrahydroxy-4,4a(2)-dimethyl-9,9a(2)-bisarpaganium
Basic information
- CAS
102488-56-2- Standard SMILES
CC=C1C[N+]2(C)C3CC1C(CO)C2Cc1c3[nH]c2ccc(O)c(-c3c(O)ccc4[nH]c5c(c34)CC3C(CO)C4CC5[N+]3(C)CC4=CC)c12- InChIKey
ZYQNRMXWHKJVLH-UHFFFAOYSA-P- Molecular formula
- C40H48N4O4+2
- Average molar mass
- 648.8 g/mol
- Monoisotopic mass
- 648.36755603
Names & identifiers
- Preferred name
- 10,10a(2),17,17a(2)-Tetrahydroxy-4,4a(2)-dimethyl-9,9a(2)-bisarpaganium
- IUPAC
- 15-ethylidene-8-[15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
Names & synonyms
DTXSID10119041510,10a(2),17,17a(2)-Tetrahydroxy-4,4a(2)-dimethyl-9,9a(2)-bisarpaganium9-(10,17-Dihydroxy-4-methylsarpagan-4-ium-9-yl)-10,17-dihydroxy-4-methylsarpagan-4-ium
Database identifiers
- CAS
102488-56-2- PubChem CID
- 128103
- DTXSID
DTXSID101190415
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 48
- Formal charge
- 2
- Complexity
- 1,290
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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