Quassin

C₂₂H₂₈O₆CAS 76-78-8388.46 g/mol

Open in Covalent MOL file

Alkene Ester Ether Ketone Lactone

Properties

Molecular formula: C₂₂H₂₈O₆
Molar mass: 388.46 g/mol
Exact mass: 388.1886 Da
Melting point: 222 °C
logP: 2.82Crippen estimate
Polar surface area: 78.9 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 2
Stereocentres: S, S, R, R, S, S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed21.4% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H332 Harmful if inhaled14.3% of notifiers

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

76-78-8

SMILES

COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C

InChIKey

IOSXSVZRTUWBHC-LBTVDEKVSA-N

InChI

InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1

Weigh it out

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

Names and synonyms

8 names

Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-
Phenanthro[10,1-bc]pyran-1,5,11(4H)-trione, 3aβ,6aβ,7,7aα,8,11a,11bα,11c-octahydro-2,10-dimethoxy-3,8α,11aβ,11cβ-tetramethyl-
Phenanthro[10,1-bc]pyran, picrasa-2,12-diene-1,11,16-trione deriv.
2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione
Nigakilactone D
Quassine
(+)-Quassin
NSC 36342

Work with Quassin

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

Same formula

Gomisin J66280-25-9 Pseudolaric acid A82508-32-5 Maoecrystal A96850-30-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia