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Molecule
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
Identifiers
CAS Registry Number
68124-04-9
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 Key
FBFJAXUYHGSVFN-IYUYFXHASA-N
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
Names and Synonyms
- Paris Vii Common Name
- 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)]- Synonym
- Spirostan, β-D-glucopyranoside deriv. Synonym
- Spiro[8H-naphth[2′,1′:4,5]indeno[2,1-b]furan-8,2′-[2H]pyran], β-D-glucopyranoside deriv. Synonym
- (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 Synonym
- Pennogenin 3-O-rhamnosylchacotrioside Synonym
- Pennogenin 3-O-α-L-rhamnopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→4)-[α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranoside Synonym
- Dioscinin Synonym
- Paris VII Synonym
- Saponin Tg Synonym
- Pennogenin 3-O-α-L-rhamnopyranosyl-(1→2)-[α-L-rhamnopyranosyl-(1→4)-α-L-rhamnopyranosyl-(1→4)]-β-D-glucopyranoside Synonym
- Chonglouoside VII Synonym
- 17-Hydroxyparis II Synonym
- Paris saponin VII Synonym
- (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 Synonym
- Pennogenin-3-O-α-L-rhamnopyranosyl-(1→4)-O-α-L-rhamnopyranosyl-(1→4)-O-[α-L-rhamnopyranosyl-(1→2)]-O-β-D-glucopyranoside Synonym
- Pennogenin-3-O-α-L-rhamnopyranosyl(1→4)-α-L-rhamnopyranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1031.20 g/mol | CAS Common Chemistry |
| 1031.1960000000004 g/mol | RDKit | |
| 1031.196 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 |
| -0.7916 | RDKit | |
| Molar Refractivity | 245.4587999999991 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9608 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 1030.534859644 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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20
0 ppm
| 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.
External Resources
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MW = 1031.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C51H82O21.
