Basic information
- CAS
105760-98-3- Standard SMILES
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3N(C)C)C3COC(=O)C23)OCO4)cc(OC)c1O.Cl- InChIKey
PYLTTZZOZBYUEI-UHFFFAOYSA-N- Molecular formula
- C31H38ClNO12
- Average molar mass
- 652.1 g/mol
- Monoisotopic mass
- 651.2082533
Names & identifiers
- Preferred name
- NK-611 hydrochloride
- IUPAC
- 5-[[7-(dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydrochloride
Names & synonyms
NK-611 hydrochloride5-[[7-(Dimethylamino)-8-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;hydrochlorideNk-611HydrochlorideUNII-6A2DAQ3ZZWSCHEMBL30272080Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 9-((2-deoxy-2-(dimethylamino)-4,6-O-ethylidene-beta-D-glucopyranosyl)oxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-, hydrochloride, (5R-(5alpha,5abeta,8aalpha,9beta))-
Database identifiers
- CAS
105760-98-3- PubChem CID
- 159302
Properties
Computed structural properties
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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