Back to Search
Molecule
Prosapogenin A
CAS: 19057-67-1 · C39H62O12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19057-67-1
- Molecular Formula
- C39H62O12
- Molecular Mass
- 722.91 g/mol
Identifiers
CAS Registry Number
19057-67-1
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@H]1[C@@H]2C
InChI Key
HDXIQHTUNGFJIC-FOAHKCLGSA-N
InChI
InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,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
- Prosapogenin A Common Name
- β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)- Synonym
- Spirost-5-ene, 3β-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-, (25R)- 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)-Spirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside Synonym
- Glucopyranoside, (25R)-spirost-5-en-3β-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D- Synonym
- Prosapogenin A of dioscin Synonym
- Prosapogenin A Synonym
- Diosgenin 3-O-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside Synonym
- Prosapogenin A, from Dioscoreatokoro Synonym
- Prosapogenin D′1 Synonym
- Ophiopogonin C' Synonym
- Progenin III Synonym
- Lilioglycoside D Synonym
- Polyphyllin V Synonym
- 25(R)-Diosgenin 3-O-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside Synonym
- Paris V Synonym
- 17-Deoxyparis VI Synonym
- Saponin Ta Synonym
- Paris saponin V Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 722.91 g/mol | CAS Common Chemistry |
| 722.9129999999998 g/mol | RDKit | |
| 722.913 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(C)CC7)C(C)C65)C3(C)CC2)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,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=HDXIQHTUNGFJIC-FOAHKCLGSA-N | CAS Common Chemistry |
| Melting Point | 212-214 °C | CAS Common Chemistry |
| Name | Prosapogenin A | CAS Common Chemistry |
| Heavy Atom Count | 51 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 176.76 Ų | RDKit |
| LogP | 2.3899000000000026 | RDKit |
| 2.3899 | RDKit | |
| Molar Refractivity | 181.55579999999955 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9487 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 722.4241274239998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 722.91 g/mol. Edit any field — others recompute live.
