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Paris Vii
CAS: 68124-04-9 | C51H82O21
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68124-04-9
Molecular Formula:
C51H82O21
Molecular Mass:
1031.20 g/mol
Names and Synonyms:
Paris Vii
β-D-Glucopyranoside, (3β,25R)-17-hydroxyspirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-6-deoxy-α-L-mannopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→4)]-
Spirostan, β-D-glucopyranoside deriv.
Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-[2H]pyran], β-D-glucopyranoside deriv.
(3β,25R)-17-Hydroxyspirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-6-deoxy-α-L-mannopyranosyl-(1→4)-6-deoxy-α-L-mannopyranosyl-(1→4)]-β-D-glucopyranoside
Pennogenin 3-O-rhamnosylchacotrioside
Pennogenin 3-O-α-L-rhamnopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→4)-[α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranoside
Dioscinin
Paris VII
Saponin Tg
Pennogenin 3-O-α-L-rhamnopyranosyl-(1→2)-[α-L-rhamnopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→4)]-β-D-glucopyranoside
Chonglouoside VII
17-Hydroxyparis II
Paris saponin VII
(25R)-17α-Hydroxyspirost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1→2)-O-[O-α-L-rhamnopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→4)-β-D-glucopyranoside
Pennogenin-3-O-α-L-rhamnopyranosyl-(1→4)-O-α-L-rhamnopyranosyl-(1→4)-O-[α-L-rhamnopyranosyl-(1→2)]-O-β-D-glucopyranoside
Pennogenin-3-O-α-L-rhamnopyranosyl(1→4)-α-L-rhamnopyranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]-β-D-glucoside
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](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[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@@]1(O)[C@@H]2C
InChI:
InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3/t20-,21+,22+,23+,24-,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51-/m1/s1
Key Properties
Melting Point
243-245 °C (decomp)
CAS Common Chemistry
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 |
| 1031.1960000000004 g/mol | RDKit | |
| 1030.534859644 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(C)CC7)C(C)C65O)C3(C)CC2)C(OC8OC(C)C(O)C(O)C8O)C(O)C1OC9OC(C)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O | CAS Common Chemistry |
| InChI | InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3/t20-,21+,22+,23+,24-,26+,27-,28+,29+,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=FBFJAXUYHGSVFN-IYUYFXHASA-N | CAS Common Chemistry |
| Melting Point | 243-245 °C (decomp) | CAS Common Chemistry |
| Name | Paris VII | CAS Common Chemistry |
| Heavy Atom Count | 72 | RDKit |
| Hydrogen Bond Acceptors | 21 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 314.83 Ų | RDKit |
| LogP | -0.7915999999999899 | RDKit |
| Molar Refractivity | 245.4587999999991 | RDKit |
