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Molecule
Glycodeoxycholic Acid
CAS: 360-65-6 · C26H43NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 360-65-6
- Molecular Formula
- C26H43NO5
- Molecular Mass
- 449.63 g/mol
Identifiers
CAS Registry Number
360-65-6
SMILES
C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Key
WVULKSPCQVQLCU-BUXLTGKBSA-N
InChI
InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
Names and Synonyms
- Glycodeoxycholic Acid Common Name
- Glycine, N-[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]- Synonym
- Glycodeoxycholic acid Synonym
- Glycine, N-(3α,12α-dihydroxy-5β-cholan-24-oyl)- Synonym
- 5β-Cholan-24-amide, N-(carboxymethyl)-3α,12α-dihydroxy- Synonym
- Cholane, glycine deriv. Synonym
- N-[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl]glycine Synonym
- Deoxycholic acid glycine conjugate Synonym
- Deoxycholylglycine Synonym
- Glycodesoxycholic acid Synonym
- Glycyldeoxycholic acid Synonym
- Deoxyglycocholic acid Synonym
- 3α,12α-Dihydroxy-5β-cholanic acid-24-glycine Synonym
- ZINC 08837267 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 449.63 g/mol | CAS Common Chemistry |
| 449.63200000000023 g/mol | RDKit | |
| 449.632 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glycodeoxycholic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WVULKSPCQVQLCU-BUXLTGKBSA-N | CAS Common Chemistry |
| Melting Point | 184 °C | CAS Common Chemistry |
| Name | Glycodeoxycholic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 110.35000000000001 Ų | RDKit |
| 110.35 Ų | RDKit | |
| LogP | 4.4344000000000054 | RDKit |
| 4.4344 | RDKit | |
| Molar Refractivity | 123.5782000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 449.31412347599996 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 |
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200 ppm
180
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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 = 449.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H43NO5.
