chempirical
Back to Search

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

Loading 3D structure...

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 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

Convert

Quick conversion

MW = 805.01 g/mol. Edit any field — others recompute live.

Recent Searches

Acetone
Ethanol
↑ ↓ Navigate
esc Close