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Molecule
Polyphyllin D
CAS: 76296-72-5 · C44H70O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76296-72-5
- Molecular Formula
- C44H70O16
- Molecular Mass
- 855.03 g/mol
Identifiers
CAS Registry Number
76296-72-5
SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI Key
AWKXNOOUWFJCMU-WMRBLUSKSA-N
InChI
InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1
Names and Synonyms
- Polyphyllin D Common Name
- β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl O-α-L-arabinofuranosyl-(1→4)-O-[6-deoxy-α-L-mannopyranosyl-(1→3)]- Synonym
- (3β,25R)-Spirost-5-en-3-yl O-α-L-arabinofuranosyl-(1→4)-O-[6-deoxy-α-L-mannopyranosyl-(1→3)]-β-D-glucopyranoside Synonym
- Polyphyllin D Synonym
- Polyphyllin II Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 855.03 g/mol | CAS Common Chemistry |
| 855.028 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(OC(OC3CC4=CCC5C(CCC6(C)C5CC7OC8(OCC(C)CC8)C(C)C76)C4(C)CC3)C(O)C2OC9OC(C)C(O)C(O)C9O)CO)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-36(52)38(59-39-35(51)33(49)31(47)21(3)54-39)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AWKXNOOUWFJCMU-WMRBLUSKSA-N | CAS Common Chemistry |
| Name | Polyphyllin D | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 235.67999999999995 Ų | RDKit |
| 235.68 Ų | RDKit | |
| LogP | 0.8532000000000053 | RDKit |
| 0.8532 | RDKit | |
| Molar Refractivity | 208.1823999999993 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9545 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 854.46638616 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 |
|---|
200 ppm
180
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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 = 855.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C44H70O16.
