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Molecule

Timosaponin A Iii

CAS: 41059-79-4 · C39H64O13

2D Structure

3D Structure

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Basic Information

CAS Registry Number
41059-79-4
Molecular Formula
C39H64O13
Molecular Mass
740.93 g/mol

Identifiers

CAS Registry Number

41059-79-4

SMILES

C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C

InChI Key

MMTWXUQMLQGAPC-YXOKLLKRSA-N

InChI

InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1

Names and Synonyms

  • Timosaponin A Iii Common Name
  • β-D-Galactopyranoside, (3β,5β,25S)-spirostan-3-yl 2-O-β-D-glucopyranosyl- Synonym
  • Timosaponin A III Synonym
  • (3β,5β,25S)-Spirostan-3-yl 2-O-β-D-glucopyranosyl-β-D-galactopyranoside Synonym
  • Timosaponine A III Synonym
  • Filiferin B Synonym
  • Sarsasapogenin, 2-O-β-D-glucopyranosyl-β-D-galactopyranoside Synonym
  • Zhi-mu saponin Synonym
  • Anemarsaponin A 3 Synonym
  • Xilingsaponin A Synonym
  • Sarsasapogenin-3-O-(2′-O-β-glucopyranosyl-β-galactopyranoside) Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 740.93 g/mol CAS Common Chemistry
740.9279999999999 g/mol RDKit
740.928 g/mol RDKit
Canonical SMILES OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5C4CCC6(C)C5CC7OC8(OCC(C)CC8)C(C)C76)C3)CO)C(O)C(O)C1O CAS Common Chemistry
InChI InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 CAS Common Chemistry
InChI Key InChIKey=MMTWXUQMLQGAPC-YXOKLLKRSA-N CAS Common Chemistry
Melting Point 317-322 °C CAS Common Chemistry
Name Timosaponin A III CAS Common Chemistry
Heavy Atom Count 52 RDKit
Hydrogen Bond Acceptors 13 RDKit
Hydrogen Bond Donors 7 RDKit
Rotatable Bonds 6 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 196.98999999999998 Ų RDKit
196.99 Ų RDKit
LogP 1.4422000000000028 RDKit
1.4422 RDKit
Molar Refractivity 182.9915999999996 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 1.0 RDKit
Exact Mass 740.4346921079998 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 = 740.93 g/mol. Edit any field — others recompute live.

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