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Molecule
Pulsatilla Saponin D
CAS: 68027-15-6 · C47H76O17
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68027-15-6
- Molecular Formula
- C47H76O17
- Molecular Mass
- 913.11 g/mol
Identifiers
CAS Registry Number
68027-15-6
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)CC[C@]45C)[C@]3(C)CO)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key
SOLICHUQXFAOEP-YDIXZRNLSA-N
InChI
InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1
Names and Synonyms
- Pulsatilla Saponin D Common Name
- Olean-12-en-28-oic acid, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl]oxy]-23-hydroxy-, (3β,4α)- Synonym
- (3β,4α)-3-[[O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acid Synonym
- Hederagenin 3-O-α-L-rhamnopyranosyl-(1 → 2)-[β-D-glucopyranosyl-(1 → 4)]-α-L-arabinopyranoside Synonym
- Pulsatilla saponin D Synonym
- Hederacolchiside A Synonym
- SB 365 Synonym
- Hederagenin 3-O-[β-D-glucopyranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]]-α-L-arabinopyranoside Synonym
- 3β-[(O-β-D-Glucopyranosyl-(1→4)-O-[α-L-rhamnopyranosyl-(1→2)]-α-L-arabinopyranosyl)oxy]-23-hydroxyolean-12-en-28-oic acid Synonym
- Pulchinenoside B3 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 913.11 g/mol | CAS Common Chemistry |
| 913.1080000000007 g/mol | RDKit | |
| 913.108 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC8OC(C)C(O)C(O)C8O)C(C)(CO)C5CCC4(C)C3(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SOLICHUQXFAOEP-YDIXZRNLSA-N | CAS Common Chemistry |
| Melting Point | 239-241 °C | CAS Common Chemistry |
| Name | Pulsatilla saponin D | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 274.74999999999994 Ų | RDKit |
| 274.75 Ų | RDKit | |
| LogP | 1.3453000000000046 | RDKit |
| 1.3453 | RDKit | |
| Molar Refractivity | 224.5749999999993 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9362 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 912.5082509720003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 913.11 g/mol. Edit any field — others recompute live.
