Mogroside V

C₆₀H₁₀₂O₂₉CAS 88901-36-41287.45 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₆₀H₁₀₂O₂₉
Molar mass: 1287.45 g/mol
Exact mass: 1286.6507 Da
logP: -5.41Crippen estimate
Polar surface area: 476.7 Å²
H-bond donors / acceptors: 19 / 29
Rotatable bonds: 20
Stereocentres: R, R, S, R, S, S, R, R, R, S, S, R, S, R, S, S, R, R, S, R, R, R, S, R, S, R, R, S, S, R, R, R, S, S, Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

88901-36-4

SMILES

C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)O)C)C

InChIKey

GHBNZZJYBXQAHG-KUVSNLSMSA-N

InChI

InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)88-55-50(89-54-49(78)43(72)38(67)29(20-63)84-54)45(74)40(69)31(86-55)22-81-52-47(76)42(71)37(66)28(19-62)83-52)24-15-16-58(6)32-12-10-25-26(60(32,8)33(64)17-59(24,58)7)11-14-34(56(25,2)3)87-53-48(77)44(73)39(68)30(85-53)21-80-51-46(75)41(70)36(65)27(18-61)82-51/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3/t23-,24-,26-,27-,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,58+,59-,60+/m1/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 6.04 (d, J = 7.0 Hz, 1H), 6.01 (d, J = 7.0 Hz, 1H), 5.44 (t, J = 6.8 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.74 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.69 (t, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.35 (m, J = 7.0 Hz, 1H), 4.32 (t, J = 7.0 Hz, 1H), 4.32 (m, J = 7.0 Hz, 1H), 4.32 (m, J = 7.0 Hz, 1H), 3.96 (t, J = 7.0 Hz, 1H), 3.95 (d, J = 7.0 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 3.95 (d, J = 7.0 Hz, 2H), 3.90 (t, J = 7.0 Hz, 1H), 3.78 (d, J = 7.0 Hz, 2H), 3.78 (d, J = 7.0 Hz, 2H), 3.66 (t, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.99 (t, J = 6.9 Hz, 2H), 1.99 (t, J = 7.0 Hz, 1H), 1.86 (q, J = 7.0 Hz, 2H), 1.79 (d, J = 7.0 Hz, 2H), 1.61 (q, J = 7.0 Hz, 2H), 1.60 (q, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 1.53 (t, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 2H), 1.51 (m, J = 7.0 Hz, 2H), 1.27 (q, J = 7.0 Hz, 2H), 1.22 (s, 6H), 0.96 (s, 6H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (s, 3H), 0.86 (s, 3H), 0.86 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 153.9, 123.7, 123.7, 123.7, 123.7, 120.7, 112.7, 89.9, 89.8, 88.1, 85.7, 85.7, 85.7, 82.7, 82.7, 79.7, 79.6, 79.1, 78.6, 78.6, 78.6, 78.1, 78.1, 78.1, 78.1, 77.6, 77.6, 77.6, 77.6, 74.6, 71.1, 69.7, 69.7, 67.8, 65.8, 65.7, 63.2, 62.5, 62.5, 62.5, 60.8, 55.8, 44.9, 41.3, 36.8, 30.3, 29.0, 27.8, 27.3, 26.9, 25.9, 24.5, 24.2, 21.0, 18.5, 18.2, 18.1, 14.9.

[M + H]+

[M + H]+ Calcd for C60H103O29 1287.6580

[M + Na]+

[M + Na]+ Calcd for C60H102NaO29 1309.6399

[M − H]−

[M − H]− Calcd for C60H101O29 1285.6434

Elemental analysis

Anal. Calcd for C60H102O29: C, 55.98; H, 7.99.