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Molecule
Dammarane, β-D-glucopyranoside deriv.
CAS: 11021-13-9 · C53H90O22
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 11021-13-9
- Molecular Formula
- C53H90O22
- Molecular Mass
- 1079.28 g/mol
Identifiers
CAS Registry Number
11021-13-9
SMILES
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[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
NODILNFGTFIURN-GZPRDHCNSA-N
InChI
InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,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-,50-,51+,52+,53-/m0/s1
Names and Synonyms
- Dammarane, β-D-glucopyranoside deriv. Synonym
- Ginsenoside Rb2 Synonym
- β-D-Glucopyranoside, (3β,12β)-20-[(6-O-α-L-arabinopyranosyl-β-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl- Synonym
- (3β,12β)-20-[(6-O-α-L-Arabinopyranosyl-β-D-glucopyranosyl)oxy]-12-hydroxydammar-24-en-3-yl 2-O-β-D-glucopyranosyl-β-D-glucopyranoside Synonym
- Ginsenoside Rb2 Synonym
- Ginsenoside C Synonym
- NSC 308878 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1079.28 g/mol | CAS Common Chemistry |
| 1079.2810000000002 g/mol | RDKit | |
| 1079.281 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,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-,50-,51+,52+,53-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NODILNFGTFIURN-GZPRDHCNSA-N | CAS Common Chemistry |
| Melting Point | 197-199 °C | CAS Common Chemistry |
| Name | Ginsenoside Rb2 | CAS Common Chemistry |
| Heavy Atom Count | 75 | RDKit |
| Hydrogen Bond Acceptors | 22 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 357.06000000000006 Ų | RDKit |
| 357.06 Ų | RDKit | |
| LogP | -1.5634999999999817 | RDKit |
| -1.5635 | RDKit | |
| Molar Refractivity | 260.2101999999992 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9623 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 1078.5923745200002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 1079.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C53H90O22.
