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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
Loading 3D structure...
Basic Information
CAS Registry Number:
140360-29-8
Molecular Formula:
C59H96O27
Molecular Mass:
1237.39 g/mol
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)-
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)-
Macranthoidin A
Giganteaside J
Giganteoside J
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
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 1237.39 g/mol | CAS Common Chemistry |
| 1237.3900000000012 g/mol | RDKit | |
| 1236.6138978119998 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 |
| LogP | -3.5719999999999934 | RDKit |
| Molar Refractivity | 289.43179999999944 | RDKit |
