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Basic information
- CAS
71582-53-1- Standard SMILES
CN(C)C1C(O)C2Oc3c(cc(O)c4c3C(=O)c3cc5c(c(O)c3C4=O)CCC(C)(O)C5)C(C)(O2)C1O- InChIKey
OTDXULFSLVOPKT-UHFFFAOYSA-N- Molecular formula
- C27H29NO9
- Average molar mass
- 511.5 g/mol
- Monoisotopic mass
- 511.1842315
Names & identifiers
- Preferred name
- 7-Deoxynogarol
- IUPAC
- 23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione
- English name
- 7-deoxynogarol
- Molecular formula
- C27H29NO9
- Molecular weight
- 511.52
Names & synonyms
7-Deoxynogarol71582-53-1RefChem:1060264-(dimethylamino)-3,5,8,10,13-pentahydroxy-6,13-dimethyl-3,4,5,6,11,12,13,14-octahydro-2h-2,6-epoxytetraceno[1,2-b]oxocine-9,16-dioneNOGAROL,7-DEOXYCHEMBL346835SCHEMBL6725301DTXSID80992136NSC308329NSC 308329NSC-3083292,6-Epoxy-2H-naphthaceno(1,2-b)oxocin-9,16-dione, 3,4,5,6,11,12,13,14-octahydro-4-(dimethylamino)-3,5,8,10,13-pentahydroxy-6,13-dimethyl-, (2-alpha,3-beta,4-alpha,5-beta,6-alpha,13-alpha)-
Show more names
(2R)-4α-(Dimethylamino)-3,4,5,6,11,12,13,14-octahydro-3β,5β,8,10,13α-pentahydroxy-6,13-dimethyl-2α,6α-epoxy-2H-naphthaceno[1,2-b]oxocin-9,16-dione2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-9,16-dione, 4-(dimethylamino)-3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-6,13-dimethyl-, (2R,3S,4R,5R,6R,13S)- (9CI)
U-56468
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 1
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 976
Physicochemical properties
- Boiling point
- 834.1 · 834.1±65.0 °C(Predicted)
- Density
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- pka
- 6.74 · 6.74±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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