Zingiberensis saponin I

C₅₁H₈₂O₂₂CAS 91653-50-81047.20 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₅₁H₈₂O₂₂
Molar mass: 1047.20 g/mol
Exact mass: 1046.5298 Da
logP: -1.96Crippen estimate
Polar surface area: 335.1 Å²
H-bond donors / acceptors: 12 / 22
Rotatable bonds: 11
Stereocentres: R, R, S, R, S, S, S, S, S, R, S, R, R, S, S, R, S, R, S, R, R, S, R, S, S, R, S, R, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number

91653-50-8

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1

InChIKey

XJOTXMLDNWCDRH-HAUZKCKMSA-N

InChI

InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,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-/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), 6.01 (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), 4.72 (m, J = 7.0 Hz, 1H), 4.72 (m, J = 7.0 Hz, 1H), 4.71 (t, J = 7.0 Hz, 1H), 4.66 (t, J = 7.0 Hz, 1H), 4.41 (m, J = 7.0 Hz, 1H), 4.41 (t, J = 7.0 Hz, 1H), 4.38 (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 (q, J = 7.0 Hz, 1H), 4.30 (m, J = 7.0 Hz, 1H), 3.99 (t, J = 7.0 Hz, 1H), 3.99 (quint, 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), 3.76 (q, J = 7.0 Hz, 1H), 3.66 (quint, J = 7.0 Hz, 1H), 3.63 (d, J = 7.0 Hz, 2H), 2.32 (d, J = 7.0 Hz, 2H), 2.18 (quint, 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), 1.99 (t, J = 6.9 Hz, 2H), 1.91 (t, J = 7.0 Hz, 2H), 1.86 (q, J = 7.0 Hz, 2H), 1.85 (t, J = 7.0 Hz, 1H), 1.84 (t, J = 7.0 Hz, 2H), 1.61 (t, J = 7.0 Hz, 2H), 1.58 (m, J = 7.0 Hz, 1H), 1.53 (m, J = 7.0 Hz, 2H), 1.53 (m, J = 7.0 Hz, 1H), 1.53 (m, J = 7.0 Hz, 1H), 1.51 (m, J = 7.0 Hz, 1H), 1.43 (m, J = 7.0 Hz, 2H), 1.43 (m, J = 7.0 Hz, 2H), 1.19 (d, J = 7.0 Hz, 3H), 0.96 (s, 3H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (s, 3H), 0.86 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 148.4, 138.1, 124.2, 123.7, 123.7, 120.7, 114.9, 89.1, 88.6, 87.6, 86.2, 85.7, 83.0, 82.7, 81.1, 78.6, 78.1, 78.1, 77.7, 77.6, 77.6, 75.6, 75.1, 73.9, 73.2, 71.6, 67.6, 62.8, 62.5, 62.5, 60.7, 59.8, 58.3, 55.8, 48.7, 47.6, 38.9, 36.6, 34.9, 33.8, 32.6, 29.7, 29.3, 28.6, 28.3, 27.9, 22.8, 20.6, 16.4, 14.9, 6.7.

[M + H]+

[M + H]+ Calcd for C51H83O22 1047.5371

[M + Na]+

[M + Na]+ Calcd for C51H82NaO22 1069.5190

[M − H]−

[M − H]− Calcd for C51H81O22 1045.5225

Elemental analysis

Anal. Calcd for C51H82O22: C, 58.50; H, 7.89.