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Molecule

Soyasaponin I

CAS: 51330-27-9 · C48H78O18

2D Structure

3D Structure

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Basic Information

CAS Registry Number
51330-27-9
Molecular Formula
C48H78O18
Molecular Mass
943.13 g/mol

Identifiers

CAS Registry Number

51330-27-9

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Key

PTDAHAWQAGSZDD-IOVCITQVSA-N

InChI

InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1

Names and Synonyms

  • Soyasaponin I Common Name
  • β-D-Glucopyranosiduronic acid, (3β,4β,22β)-22,23-dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)- Synonym
  • (3β,4β,22β)-22,23-Dihydroxyolean-12-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid Synonym
  • Soyasaponin I Synonym
  • SCM 3B Synonym
  • Soyasaponin Bb Synonym
  • Soyasaponin B-I Synonym
  • Soysaponin I Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 943.13 g/mol CAS Common Chemistry
943.1340000000008 g/mol RDKit
943.134 g/mol RDKit
Canonical SMILES O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O CAS Common Chemistry
InChI InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 CAS Common Chemistry
InChI Key InChIKey=PTDAHAWQAGSZDD-IOVCITQVSA-N CAS Common Chemistry
Melting Point 220-222 °C @ Solvent: Methanol CAS Common Chemistry
Name Soyasaponin I CAS Common Chemistry
Heavy Atom Count 66 RDKit
Hydrogen Bond Acceptors 17 RDKit
Hydrogen Bond Donors 11 RDKit
Rotatable Bonds 9 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 294.97999999999996 Ų RDKit
294.98 Ų RDKit
LogP 0.7046000000000059 RDKit
0.7046 RDKit
Molar Refractivity 230.55979999999934 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.9375 RDKit
0.94 chempirical lib
Exact Mass 942.5188156560005 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 943.13 g/mol. Edit any field — others recompute live.

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