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Escin Ib
CAS: 26339-90-2 | C55H86O24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26339-90-2
Molecular Formula:
C55H86O24
Molecular Mass:
1131.27 g/mol
Names and Synonyms:
Escin Ib
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)]-
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)
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)]-
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)]-
Oleanane, β-D-glucopyranosiduronic acid deriv.
(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
Escin Ib
Aescin B
Identifiers:
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:
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
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 | 1131.27 g/mol | CAS Common Chemistry |
| 1131.2690000000005 g/mol | RDKit | |
| 1130.5509036320002 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 |
| LogP | -1.3210999999999875 | RDKit |
| Molar Refractivity | 269.0143999999994 | RDKit |
