chempirical

Rhodiosin

C27H30O16CAS 86831-54-1610.52 g/mol

Open in Covalent MOL file
OOOHOOHOHOHOHOOOHOHOHOHOHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H30O16
Molar mass
610.52 g/mol
Exact mass
610.1534 Da
Melting point
195–199 °C
logP
-1.69Crippen estimate
Polar surface area
269.4 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
6
Stereocentres
S, S, R, R, S, R, S, S, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
86831-54-1
SMILES
C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey
WXBBQBYCUTXTJQ-ULMXTSOFSA-N
InChI
InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13+,15-,16+,19-,21+,22+,25+,26-,27-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 4H-1-Benzopyran-4-one, 7-[(6-deoxy-3-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-
  • 7-[(6-Deoxy-3-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
  • Herbacetin-7-O-β-D-glucopyranosyl(1→3)-α-L-rhamnopyranoside
  • Herbacetin-7-O-(3′′-O-β-D-glucopyranoside)-α-L-rhamnopyranoside

Work with Rhodiosin

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

Rhodionin85571-15-977 % similar Diphylloside B118544-18-664 % similar Hexandraside F140147-77-962 % similar Kaempferol 7-O-glucoside16290-07-662 % similar Kaempferol-3-O-glucorhamnoside40437-72-760 % similar Grosvenorine156980-60-860 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-460 % similar Herbacetin 3,8-O-diglucoside99224-12-159 % similar

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

Same formula

Rutin153-18-4 Kaempferol 3-O-sophoroside19895-95-5 Kaempferol 3-O-gentiobioside22149-35-5 2-(3,4-Dihydroxyphenyl)-8-(2-O-beta-L-galactopyranosyl-beta-D-glucopyranosyl)-5,7-dihydroxy-4H-1-benzopyran-4-one861691-37-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook