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Pseudoprotodioscin
CAS: 102115-79-7 | C51H82O21
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
102115-79-7
Molecular Formula:
C51H82O21
Molecular Mass:
1031.20 g/mol
Names and Synonyms:
Pseudoprotodioscin
β-D-Glucopyranoside, (3β,25R)-26-(β-D-glucopyranosyloxy)furosta-5,20(22)-dien-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-
(3β,25R)-26-(β-D-Glucopyranosyloxy)furosta-5,20(22)-dien-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside
Pseudoprotodioscin
Oligofurostanoside A
Identifiers:
SMILES:
CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12
InChI:
InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/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 | 1031.20 g/mol | CAS Common Chemistry |
| 1031.1960000000006 g/mol | RDKit | |
| 1030.534859644 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC(C)CCC=2OC3CC4C5CC=C6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C51H82O21/c1-20(19-64-46-40(60)39(59)36(56)31(17-52)69-46)7-10-29-21(2)33-30(68-29)16-28-26-9-8-24-15-25(11-13-50(24,5)27(26)12-14-51(28,33)6)67-49-45(72-48-42(62)38(58)35(55)23(4)66-48)43(63)44(32(18-53)70-49)71-47-41(61)37(57)34(54)22(3)65-47/h8,20,22-23,25-28,30-49,52-63H,7,9-19H2,1-6H3/t20-,22+,23+,25+,26-,27+,28+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MDCUMTGKKLOMCW-XNVNDPJESA-N | CAS Common Chemistry |
| Name | Pseudoprotodioscin | CAS Common Chemistry |
| Heavy Atom Count | 72 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 12 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 325.83 Ų | RDKit |
| LogP | -1.030399999999986 | RDKit |
| Molar Refractivity | 247.3495999999991 | RDKit |
