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Soyasaponin Aa
CAS: 117230-33-8 | C64H100O31
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117230-33-8
Molecular Formula:
C64H100O31
Molecular Mass:
1365.47 g/mol
Names and Synonyms:
Soyasaponin Aa
Soyasaponin Aa
β-D-Glucopyranosiduronic acid, (3β,4β,21β,22β)-21,23-dihydroxy-22-[[3-O-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-
(3β,4β,21β,22β)-21,23-Dihydroxy-22-[[3-O-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid
Identifiers:
SMILES:
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)C(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)CC[C@@]34C)OC[C@@H]2O)OC[C@H]1OC(C)=O
InChI:
InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82)/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,54-,55-,56-,57-,58+,60+,61-,62+,63+,64+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1365.47 g/mol | CAS Common Chemistry |
| 1365.4730000000009 g/mol | RDKit | |
| 1364.6248564200002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(O)C(OC7OCC(O)C(OC8OCC(OC(=O)C)C(OC(=O)C)C8OC(=O)C)C7O)C6(C)CCC54C)C2(C)CO)C(OC9OC(CO)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82)/t29-,30-,31+,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+,45-,46-,47-,48+,49+,50+,51-,52+,54-,55-,56-,57-,58+,60+,61-,62+,63+,64+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBGJRGWLUHSDLW-HCOXMXEYSA-N | CAS Common Chemistry |
| Name | Soyasaponin Aa | CAS Common Chemistry |
| Heavy Atom Count | 95 | RDKit |
| Hydrogen Bond Acceptors | 30 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 471.4900000000002 Ų | RDKit |
| LogP | -2.713199999999997 | RDKit |
| Molar Refractivity | 315.2562 | RDKit |
