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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
Names and Synonyms:
Prosapogenin A
β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-
Spirost-5-ene, 3β-[[2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-, (25R)-
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)-Spirost-5-en-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
Glucopyranoside, (25R)-spirost-5-en-3β-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-, β-D-
Prosapogenin A of dioscin
Prosapogenin A
Diosgenin 3-O-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside
Prosapogenin A, from Dioscoreatokoro
Prosapogenin D′1
Ophiopogonin C'
Progenin III
Lilioglycoside D
Polyphyllin V
25(R)-Diosgenin 3-O-α-L-rhamnopyranosyl-(1→2)-β-D-glucopyranoside
Paris V
17-Deoxyparis VI
Saponin Ta
Paris saponin V
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](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:
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
Key Properties
Melting Point
212-214 °C
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 | 722.91 g/mol | CAS Common Chemistry |
| 722.9129999999998 g/mol | RDKit | |
| 722.4241274239998 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 |
| Molar Refractivity | 181.55579999999955 | RDKit |
