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Molecule
19-Norkaur-16-En-18-Oic Acid, 15-Hydroxy-2-[[2-O-(3-Methyl-1-Oxobutyl)-3,4-Di-O-Sulfo-Β-D-Glucopyranosyl]Oxy]-, Potassium Salt (1:2), (2Β,15Α)-
CAS: 102130-43-8 · C30H46K2O16S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102130-43-8
- Molecular Formula
- C30H46K2O16S2
- Molecular Mass
- 805.01 g/mol
Identifiers
CAS Registry Number
102130-43-8
SMILES
C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O.[K].[K]
InChI Key
NGDIKNWBAWZRRJ-LNCQVOIYSA-N
InChI
InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/t16-,17-,18?,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1
Names and Synonyms
- 19-Norkaur-16-En-18-Oic Acid, 15-Hydroxy-2-[[2-O-(3-Methyl-1-Oxobutyl)-3,4-Di-O-Sulfo-Β-D-Glucopyranosyl]Oxy]-, Potassium Salt (1:2), (2Β,15Α)- Synonym
- 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-, potassium salt (1:2), (2β,15α)- Synonym
- 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-, dipotassium salt, (2β,15α)- Synonym
- Atractylocide potassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 805.01 g/mol | CAS Common Chemistry |
| 805.0119999999998 g/mol | RDKit | |
| 805.012 g/mol | RDKit | |
| 807.014 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)C1CC(OC2OC(CO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C2OC(=O)CC(C)C)CC3(C)C1CCC45CC(C(=C)C4O)CCC35 | CAS Common Chemistry |
| InChI | InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/t16-,17-,18?,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGDIKNWBAWZRRJ-LNCQVOIYSA-N | CAS Common Chemistry |
| Name | 19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-, potassium salt (1:2), (2β,15α)- | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 249.71999999999994 Ų | RDKit |
| 249.72 Ų | RDKit | |
| LogP | 0.905400000000004 | RDKit |
| 0.9054 | RDKit | |
| Molar Refractivity | 173.90759999999963 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8667 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 804.150140752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 805.01 g/mol. Edit any field — others recompute live.
