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Ophiopogonin D
CAS: 945619-74-9 | C44H70O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
945619-74-9
Molecular Formula:
C44H70O16
Molecular Mass:
855.03 g/mol
Names and Synonyms:
Ophiopogonin D
β-D-Galactopyranoside, (1β,3β,25R)-3-hydroxyspirost-5-en-1-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-6-deoxy-
(1β,3β,25R)-3-Hydroxyspirost-5-en-1-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-6-deoxy-β-D-galactopyranoside
Ophiopogonin D
Deacetylophiopogonin C
OJV-V
25(R)-Ruscogenin 1-O-[α-L-rhamnopyranosyl-(1→2)][β-D-xylopyranosyl-(1→3)]-β-D-fucopyranoside
Identifiers:
SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI:
InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1
Key Properties
Melting Point
263-265 °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 | 855.03 g/mol | CAS Common Chemistry |
| 855.0280000000002 g/mol | RDKit | |
| 854.46638616 g/mol | RDKit | |
| Canonical SMILES | OC1CC2=CCC3C(CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C2(C)C(OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FHKHGNFKBPFJCB-LYLKFOBISA-N | CAS Common Chemistry |
| Melting Point | 263-265 °C | CAS Common Chemistry |
| Name | Ophiopogonin D | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 235.67999999999995 Ų | RDKit |
| LogP | 0.8516000000000046 | RDKit |
| Molar Refractivity | 208.1603999999993 | RDKit |
