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Molecule
Deoxy-Bigchap
CAS: 86303-23-3 · C42H75N3O15
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86303-23-3
- Molecular Formula
- C42H75N3O15
- Molecular Mass
- 862.07 g/mol
Identifiers
CAS Registry Number
86303-23-3
SMILES
C[C@H](CCC(=O)N(CCCN=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCN=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[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
OJSUWTDDXLCUFR-HGZMBBKESA-N
InChI
InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
Names and Synonyms
- Deoxy-Bigchap Common Name
- D-Gluconamide, N,N′-[[[(3α,5β,12α)-3,12-dihydroxy-24-oxocholan-24-yl]imino]di-3,1-propanediyl]bis- Synonym
- Cholane, D-gluconamide deriv. Synonym
- N,N′-[[[(3α,5β,12α)-3,12-Dihydroxy-24-oxocholan-24-yl]imino]di-3,1-propanediyl]bis[D-gluconamide] Synonym
- N,N′-Bis(3-D-gluconamidopropyl)deoxycholamide Synonym
- deoxy-BIGCHAP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 862.07 g/mol | CAS Common Chemistry |
| 862.0679999999999 g/mol | RDKit | |
| 862.068 g/mol | RDKit | |
| Canonical SMILES | O=C(N(CCCNC(=O)C(O)C(O)C(O)C(O)CO)CCCNC(=O)C(O)C(O)C(O)C(O)CO)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OJSUWTDDXLCUFR-HGZMBBKESA-N | CAS Common Chemistry |
| Name | deoxy-BIGCHAP | CAS Common Chemistry |
| Heavy Atom Count | 60 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 328.25000000000006 Ų | RDKit |
| 328.25 Ų | RDKit | |
| 328.02 Ų | chempirical lib | |
| LogP | -1.2130999999999854 | RDKit |
| -1.2131 | RDKit | |
| Molar Refractivity | 218.91319999999942 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 861.5198187 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 862.07 g/mol. Edit any field — others recompute live.
