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Molecule

Escin Ib

CAS: 26339-90-2 · C55H86O24

2D Structure

3D Structure

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Basic Information

CAS Registry Number
26339-90-2
Molecular Formula
C55H86O24
Molecular Mass
1131.27 g/mol

Identifiers

CAS Registry Number

26339-90-2

SMILES

C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C

InChI Key

AXNVHPCVMSNXNP-OXPBSUTMSA-N

InChI

InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1

Names and Synonyms

  • Escin Ib Synonym
  • β-D-Glucopyranosiduronic acid, (3β,4β,16α,21β,22α)-22-(acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]- Synonym
  • Olean-12-ene-16α,21β,22α,24,28-pentol, 3β-[(O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-β-D-glucopyranuronosyl)oxy]-, 22-acetate 21-((Z)-2-methylcrotonate) Synonym
  • β-D-Glucopyranosiduronic acid, [3β,4β,16α,21β(Z),22α]-22-(acetyloxy)-16,23,28-trihydroxy-21-[(2-methyl-1-oxo-2-butenyl)oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]- Synonym
  • β-D-Glucopyranosiduronic acid, (3β,4β,16α,21β,22α)-22-(acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-butenyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]- Synonym
  • Oleanane, β-D-glucopyranosiduronic acid deriv. Synonym
  • (3β,4β,16α,21β,22α)-22-(Acetyloxy)-16,23,28-trihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-β-D-glucopyranosiduronic acid Synonym
  • Escin Ib Synonym
  • Aescin B Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1131.27 g/mol CAS Common Chemistry
1131.2690000000005 g/mol RDKit
1131.269 g/mol RDKit
Canonical SMILES O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C6(CO)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O CAS Common Chemistry
InChI InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1 CAS Common Chemistry
InChI Key InChIKey=AXNVHPCVMSNXNP-OXPBSUTMSA-N CAS Common Chemistry
Name Escin Ib CAS Common Chemistry
Heavy Atom Count 79 RDKit
Hydrogen Bond Acceptors 23 RDKit
Hydrogen Bond Donors 13 RDKit
Rotatable Bonds 14 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 388.0400000000001 Ų RDKit
388.04 Ų RDKit
LogP -1.3210999999999875 RDKit
-1.3211 RDKit
Molar Refractivity 269.0143999999994 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.8727 RDKit
0.87 chempirical lib
Exact Mass 1130.5509036320002 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 = 1131.27 g/mol. Edit any field — others recompute live.

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