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Pseudoginsenoside F11
CAS: 69884-00-0 | C42H72O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69884-00-0
Molecular Formula:
C42H72O14
Molecular Mass:
801.02 g/mol
Names and Synonyms:
Pseudoginsenoside F11
β-D-Glucopyranoside, (3β,6α,12β,24R)-20,24-epoxy-3,12,25-trihydroxydammaran-6-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-
Dammarane, β-D-glucopyranoside deriv.
(3β,6α,12β,24R)-20,24-Epoxy-3,12,25-trihydroxydammaran-6-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
Pseudoginsenoside F11
Ginsenoside A1
Identifiers:
SMILES:
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1
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 | 801.02 g/mol | CAS Common Chemistry |
| 801.0240000000008 g/mol | RDKit | |
| 800.4922069840001 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C5(OC(CC5)C(O)(C)C)C)C6(C)CCC(O)C(C)(C)C26)C(OC7OC(C)C(O)C(O)C7O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBGYSAVRIDZNKA-NKECSCAMSA-N | CAS Common Chemistry |
| Name | Pseudoginsenoside F11 | CAS Common Chemistry |
| Heavy Atom Count | 56 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 228.21999999999997 Ų | RDKit |
| LogP | 1.358600000000003 | RDKit |
| Molar Refractivity | 200.44919999999942 | RDKit |
