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Molecule
Pyropheophorbide A
CAS: 24533-72-0 · C33H34N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24533-72-0
- Molecular Formula
- C33H34N4O3
- Molecular Mass
- 534.66 g/mol
Identifiers
CAS Registry Number
24533-72-0
SMILES
C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C
InChI Key
IEGUQQKIFBYXLG-JMEOOALISA-N
InChI
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12?,24-13-,25-12-,26-14-,27-13?,28-14?,32-22?/t17-,21-/m0/s1
Names and Synonyms
- Pyropheophorbide A Synonym
- (3S,4S)-9-Ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid Synonym
- Pyrophaeophorbid A Synonym
- 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S,4S)- Synonym
- Pyropheophorbide a Synonym
- 3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-4,8,13,18-tetramethyl-20-oxo-, (3S-trans)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.66 g/mol | CAS Common Chemistry |
| 534.6600000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1C2=NC(=CC=3NC(C=C4N=C(C=C5NC=6C(C(=O)CC62)=C5C)C(=C4C)CC)=C(C=C)C3C)C1C | CAS Common Chemistry |
| InChI | InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12?,24-13-,25-12-,26-14-,27-13?,28-14?,32-22?/t17-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IEGUQQKIFBYXLG-JMEOOALISA-N | CAS Common Chemistry |
| Name | Pyropheophorbide a | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.73 Ų | RDKit |
| 103.09 Ų | chempirical lib | |
| LogP | 7.406240000000005 | RDKit |
| 7.4062 | RDKit | |
| Molar Refractivity | 159.4056999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 534.2630909479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 534.66 g/mol. Edit any field — others recompute live.
