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Molecule
Ziyuglycoside Ii
CAS: 35286-59-0 · C35H56O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35286-59-0
- Molecular Formula
- C35H56O8
- Molecular Mass
- 604.83 g/mol
Identifiers
CAS Registry Number
35286-59-0
SMILES
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChI Key
MFIXLWYJTVEVGO-YHGWSDCJSA-N
InChI
InChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19-,21+,22+,23-,24+,25+,26-,27-,28+,31+,32-,33-,34-,35+/m1/s1
Names and Synonyms
- Ziyuglycoside Ii Synonym
- Urs-12-en-28-oic acid, 3-(α-L-arabinopyranosyloxy)-19-hydroxy-, (3β)- Synonym
- (3β)-3-(α-L-Arabinopyranosyloxy)-19-hydroxyurs-12-en-28-oic acid Synonym
- Ziyuglycoside II Synonym
- Zigu-glucoside II Synonym
- 3β,19α-Dihydroxyurs-12-en-28-oic acid 3-O-α-L-arabinopyranoside Synonym
- Pomolic acid 3-O-α-L-arabinopyranoside Synonym
- 3-O-α-L-Arabinopyranosylpomolic acid Synonym
- Gouguside 1 Synonym
- 3β-O-α-L-Arabinopyranosyl-19α-hydroxyurs-12-en-28-oic acid Synonym
- Ziyu-glucoside II Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 604.83 g/mol | CAS Common Chemistry |
| 604.8250000000002 g/mol | RDKit | |
| 604.825 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C35H56O8/c1-19-10-15-35(29(39)40)17-16-32(5)20(27(35)34(19,7)41)8-9-23-31(4)13-12-24(30(2,3)22(31)11-14-33(23,32)6)43-28-26(38)25(37)21(36)18-42-28/h8,19,21-28,36-38,41H,9-18H2,1-7H3,(H,39,40)/t19-,21+,22+,23-,24+,25+,26-,27-,28+,31+,32-,33-,34-,35+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MFIXLWYJTVEVGO-YHGWSDCJSA-N | CAS Common Chemistry |
| Melting Point | 260-263 °C | CAS Common Chemistry |
| Name | Ziyuglycoside II | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 136.68 Ų | RDKit |
| LogP | 4.667700000000005 | RDKit |
| 4.6677 | RDKit | |
| Molar Refractivity | 160.69799999999978 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9143 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 604.3975187519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 604.83 g/mol. Edit any field — others recompute live.
