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Molecule
Ginsenoside Rb1
CAS: 41753-43-9 · C54H92O23
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41753-43-9
- Molecular Formula
- C54H92O23
- Molecular Mass
- 1109.31 g/mol
Identifiers
CAS Registry Number
41753-43-9
SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChI Key
GZYPWOGIYAIIPV-JBDTYSNRSA-N
InChI
InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
Names and Synonyms
- Ginsenoside Rb1 Common Name
- β-D-Glucopyranoside, (3β,12β)-20-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl- Synonym
- Dammarane, β-D-glucopyranoside deriv. Synonym
- (3β,12β)-20-[(6-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside Synonym
- Ginsenoside Rb1 Synonym
- Sanchinoside E1 Synonym
- Gypenoside III Synonym
- Gynosaponin C Synonym
- Arasaponin E1 Synonym
- Panaxoside Rb1 Synonym
- Sanchinoside Rb1 Synonym
- Notoginsenoside Rb1 Synonym
- NSC 310103 Synonym
- RB 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1109.31 g/mol | CAS Common Chemistry |
| 1109.307 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GZYPWOGIYAIIPV-JBDTYSNRSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C | CAS Common Chemistry |
| Name | Ginsenoside Rb1 | CAS Common Chemistry |
| Heavy Atom Count | 77 | RDKit |
| Hydrogen Bond Acceptors | 23 | RDKit |
| Hydrogen Bond Donors | 15 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 377.2900000000001 Ų | RDKit |
| 377.29 Ų | RDKit | |
| LogP | -2.202599999999981 | RDKit |
| -2.2026 | RDKit | |
| Molar Refractivity | 266.21699999999936 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.963 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 1108.6029392040002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 1109.31 g/mol. Edit any field — others recompute live.
