Back to Search
Polyphyllin D
CAS: 76296-72-5 | C44H70O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76296-72-5
Molecular Formula:
C44H70O16
Molecular Mass:
855.03 g/mol
Names and Synonyms:
Polyphyllin D
β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl O-α-L-arabinofuranosyl-(1→4)-O-[6-deoxy-α-L-mannopyranosyl-(1→3)]-
(3β,25R)-Spirost-5-en-3-yl O-α-L-arabinofuranosyl-(1→4)-O-[6-deoxy-α-L-mannopyranosyl-(1→3)]-β-D-glucopyranoside
Polyphyllin D
Polyphyllin II
Identifiers:
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:
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
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 | 855.03 g/mol | CAS Common Chemistry |
| 855.028 g/mol | RDKit | |
| 854.46638616 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 |
| LogP | 0.8532000000000053 | RDKit |
| Molar Refractivity | 208.1823999999993 | RDKit |
