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Molecule
Polyphyllin Vi
CAS: 55916-51-3 · C39H62O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55916-51-3
- Molecular Formula
- C39H62O13
- Molecular Mass
- 738.91 g/mol
Identifiers
CAS Registry Number
55916-51-3
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](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
WHWWQGPCTUQCMN-JDDKMXSSSA-N
InChI
InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1
Names and Synonyms
- Polyphyllin Vi Synonym
- β-D-Glucopyranoside, (3β,25R)-17-hydroxyspirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)- Synonym
- (3β,25R)-17-Hydroxyspirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside Synonym
- Pennogenin 3-O-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside Synonym
- Polygonatoside B3 Synonym
- Polyphyllin VI Synonym
- Paris VI Synonym
- Saponin Tb Synonym
- 17-Hydroxyparis V Synonym
- Paris saponin VI Synonym
- Pennogenin-3-O-α-L-rhamnopyranosyl(1→2)-β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 738.91 g/mol | CAS Common Chemistry |
| 738.9119999999998 g/mol | RDKit | |
| 738.912 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)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-33(31(44)29(42)26(16-40)50-35)51-34-32(45)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WHWWQGPCTUQCMN-JDDKMXSSSA-N | CAS Common Chemistry |
| Name | Polyphyllin VI | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 196.98999999999998 Ų | RDKit |
| 196.99 Ų | RDKit | |
| LogP | 1.5048000000000028 | RDKit |
| 1.5048 | RDKit | |
| Molar Refractivity | 183.01559999999958 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9487 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 738.4190420439999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 738.91 g/mol. Edit any field — others recompute live.
