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Molecule
Bilirubin
CAS: 635-65-4 · C33H36N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 635-65-4
- Molecular Formula
- C33H36N4O6
- Molecular Mass
- 584.67 g/mol
Identifiers
CAS Registry Number
635-65-4
SMILES
C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O
InChI Key
BPYKTIZUTYGOLE-IFADSCNNSA-N
InChI
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
Names and Synonyms
- Bilirubin Common Name
- 21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo- Synonym
- Biline-8,12-dipropionic acid, 1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl- Synonym
- Hematoidin Synonym
- 2,17-Diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic acid Synonym
- Bilirubin Synonym
- Bilirubin IXα Synonym
- Cholerythrin Synonym
- (Z,Z)-Bilirubin IXα Synonym
- (Z,Z)-Bilirubin Synonym
- (4Z,15Z)-Bilirubin IXα Synonym
- NSC 26685 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 584.67 g/mol | CAS Common Chemistry |
| 584.6730000000005 g/mol | RDKit | |
| 584.673 g/mol | RDKit | |
| 586.689 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCC1=C(NC(C=C2NC(=O)C(=C2C=C)C)=C1C)CC=3NC(C=C4NC(=O)C(C=C)=C4C)=C(C3CCC(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14- | CAS Common Chemistry |
| InChI Key | InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N | CAS Common Chemistry |
| Name | Bilirubin | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 171.35999999999999 Ų | RDKit |
| 171.36 Ų | RDKit | |
| 163.78 Ų | chempirical lib | |
| LogP | 6.211840000000004 | RDKit |
| 6.2118 | RDKit | |
| Molar Refractivity | 167.65459999999973 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 584.2634848719999 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 = 584.67 g/mol. Edit any field — others recompute live.
