chempirical

Narcissin

C28H32O16CAS 604-80-8624.55 g/mol

Open in Covalent MOL file
OOOHOHOOOOOOHOHHOOHHOHOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C28H32O16
Molar mass
624.55 g/mol
Exact mass
624.1690 Da
Melting point
180 °C
logP
-1.38Crippen estimate
Polar surface area
258.4 Ų
H-bond donors / acceptors
9 / 16
Rotatable bonds
7
Stereocentres
S, R, R, S, R, R, R, S, S, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
604-80-8
SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIKey
UIDGLYUNOUKLBM-GEBJFKNCSA-N
InChI
InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

22 names · show all
  • 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
  • 3-[[6-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
  • Isorhamnetin 3-rutinoside
  • Narcissoside
  • Isorhamnetin 3-β-D-glucopyranosyl-(6→1)-L-rhamnopyranoside
  • Isorhamnetin 3β-rutinoside
  • Isorhamnetol 3-O-rutinoside
  • Isorhamnetin 3-rhamnoglucoside
  • Isorhamnetin 3-O-rutinoside
  • Isorhamnetin 3-O-β-rutinoside
  • 3′-O-Methylquercetin 3-rutinoside
  • Isorhamnetin-3-O-β-D-rutinoside
  • Isorhamnetin 3-β-O-rutinoside
  • Isorhamnetin 3-O-α-L-rhamnosyl(1→6)-β-D-glucopyranoside
  • Isorhamnetin 3-O-β-D-(6′′-O-α-L-rhamnopyranosyl)glucopyranoside
  • 3-O-Rutinosylisorhamnetin
  • Isorhamnetin 3-O-β-D-(6-O-α-L-rhamnosyl)glucoside
  • Isorhamnetin 3-O-α-rhamnopyranosyl-(1→6)-β-glucopyranoside
  • Quercetin 3′-O-methyl-3-O-α-L-rhamnopyranosyl(1→6)-β-D-glucopyranoside
  • Isorhamentin 3-O-β-D-rutinoside
  • Isorhamnetin 3-O-(6′′-O-α-L-rhamnopyransoyl)-β-D-glucopyranoside
  • Isorhamnetin rutinoside

Work with Narcissin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Typhaneoside104472-68-691 % similar Rutin153-18-486 % similar Astragaloside17429-69-585 % similar Kaempferol-3-O-rutinoside17650-84-983 % similar Rutin trihydrate250249-75-383 % similar Isorhamnetin 3-O-glucoside5041-82-778 % similar Cacticin6743-92-678 % similar Alcesefoliside124151-38-878 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Complanatuside116183-66-5 Isorhamnetin 3-O-neohesperidoside55033-90-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook