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Molecule
Rubusoside
CAS: 64849-39-4 · C32H50O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64849-39-4
- Molecular Formula
- C32H50O13
- Molecular Mass
- 642.74 g/mol
Identifiers
CAS Registry Number
64849-39-4
SMILES
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
InChI Key
YWPVROCHNBYFTP-OSHKXICASA-N
InChI
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
Names and Synonyms
- Rubusoside Synonym
- Kaur-16-en-18-oic acid, 13-(β-D-glucopyranosyloxy)-, β-D-glucopyranosyl ester, (4α)- Synonym
- 1H-2,10a-Ethanophenanthrene, kaur-16-en-18-oic acid deriv. Synonym
- Rubusoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 642.74 g/mol | CAS Common Chemistry |
| 642.7390000000004 g/mol | RDKit | |
| 642.739 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1OC(CO)C(O)C(O)C1O)C2(C)CCCC3(C)C2CCC45CC(=C)C(OC6OC(CO)C(O)C(O)C6O)(CCC43)C5 | CAS Common Chemistry |
| InChI | InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YWPVROCHNBYFTP-OSHKXICASA-N | CAS Common Chemistry |
| Name | Rubusoside | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 215.82999999999998 Ų | RDKit |
| 215.83 Ų | RDKit | |
| LogP | -0.7622999999999971 | RDKit |
| -0.7623 | RDKit | |
| Molar Refractivity | 153.7623999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9062 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 642.3251416599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 642.74 g/mol. Edit any field — others recompute live.
