Gummiferin

C₃₁H₄₆O₁₈S₂CAS 77228-71-8770.81 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Carboxylic acid Ester Ether

Properties

Molecular formula: C₃₁H₄₆O₁₈S₂
Molar mass: 770.81 g/mol
Exact mass: 770.2126 Da
logP: 1.12Crippen estimate
Polar surface area: 287.0 Å²
H-bond donors / acceptors: 6 / 14
Rotatable bonds: 12
Stereocentres: R, R, R, R, R, S, S, S, R, R, S, Sin SMILES atom order

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled100% of notifiers
H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H331 Toxic if inhaled100% of notifiers

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

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

77228-71-8

SMILES

CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O

InChIKey

AQFATIOBERWBDY-LNQSNDDKSA-N

InChI

InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 2H), 11.50 (br s, 1H), 11.50 (br s, 1H), 6.08 (d, J = 7.0 Hz, 1H), 5.85 (t, J = 7.0 Hz, 1H), 5.63 (t, J = 7.0 Hz, 1H), 5.28 (t, J = 7.0 Hz, 1H), 5.01 (d, J = 1.4 Hz, 1H), 4.96 (d, J = 1.4 Hz, 1H), 4.77 (s, 1H), 4.49 (q, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.48 (quint, J = 7.0 Hz, 1H), 2.36 (d, J = 7.0 Hz, 2H), 2.32 (d, J = 7.0 Hz, 2H), 2.30 (quint, J = 7.0 Hz, 1H), 2.03 (t, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.82 (d, J = 7.0 Hz, 2H), 1.80 (m, J = 7.0 Hz, 1H), 1.76 (d, J = 7.0 Hz, 2H), 1.53 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 175.4, 174.7, 155.4, 121.7, 105.4, 85.3, 83.7, 80.6, 80.1, 75.6, 73.9, 67.2, 65.9, 62.4, 61.9, 58.9, 57.9, 45.7, 44.9, 41.8, 40.4, 37.2, 34.9, 30.9, 29.7, 27.9, 23.3, 21.7, 20.9.

[M + H]+

[M + H]+ Calcd for C31H47O18S2 771.2198

[M + Na]+

[M + Na]+ Calcd for C31H46NaO18S2 793.2018

[M − H]−

[M − H]− Calcd for C31H45O18S2 769.2053

Elemental analysis

Anal. Calcd for C31H46O18S2: C, 48.31; H, 6.02; S, 8.32.