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Molecule

Olean-12-En-28-Oic Acid, 3-[(O-Β-D-Glucopyranosyl-(1→3)-O-6-Deoxy-Α-L-Mannopyranosyl-(1→2)-Α-L-Arabinopyranosyl)Oxy]-23-Hydroxy-, 6-O-Β-D-Glucopyranosyl-Β-D-Glucopyranosyl Ester, (3Β,4Α)-

CAS: 140360-29-8 · C59H96O27

2D Structure

3D Structure

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Basic Information

CAS Registry Number
140360-29-8
Molecular Formula
C59H96O27
Molecular Mass
1237.39 g/mol

Identifiers

CAS Registry Number

140360-29-8

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

InChI Key

VUEGHZSQVJADCO-UGZFTLGKSA-N

InChI

InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,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-,55-,56-,57+,58+,59-/m0/s1

Names and Synonyms

  • Olean-12-En-28-Oic Acid, 3-[(O-Β-D-Glucopyranosyl-(1→3)-O-6-Deoxy-Α-L-Mannopyranosyl-(1→2)-Α-L-Arabinopyranosyl)Oxy]-23-Hydroxy-, 6-O-Β-D-Glucopyranosyl-Β-D-Glucopyranosyl Ester, (3Β,4Α)- Synonym
  • Olean-12-en-28-oic acid, 3-[(O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)- Synonym
  • Macranthoidin A Synonym
  • Giganteaside J Synonym
  • Giganteoside J Synonym
  • 3-O-β-D-Glucopyranosyl-(1→3)-α-L-rhamnopyranosyl-(1→2)-α-L-arabinopyranosylhederagenin 28-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1237.39 g/mol CAS Common Chemistry
1237.3900000000012 g/mol RDKit
Canonical SMILES O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC9OC(C)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C(C)(CO)C7CCC6(C)C5(C)CC3 CAS Common Chemistry
InChI InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,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-,55-,56-,57+,58+,59-/m0/s1 CAS Common Chemistry
InChI Key InChIKey=VUEGHZSQVJADCO-UGZFTLGKSA-N CAS Common Chemistry
Name Olean-12-en-28-oic acid, 3-[(O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)- CAS Common Chemistry
Heavy Atom Count 86 RDKit
Hydrogen Bond Acceptors 27 RDKit
Hydrogen Bond Donors 16 RDKit
Rotatable Bonds 14 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 433.0500000000001 Ų RDKit
433.05 Ų RDKit
LogP -3.5719999999999934 RDKit
-3.572 RDKit
Molar Refractivity 289.43179999999944 cm³/mol RDKit
Ring Count 10 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.9492 RDKit
0.95 chempirical lib
Exact Mass 1236.6138978119998 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 = 1237.39 g/mol. Edit any field — others recompute live.

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