Methyl 11,16-diethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
PubChem CID: 437042
Connections displayed (default: 10).
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | ZGSSUGQTOLLUCE-UHFFFAOYSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | Phaeophorbid b, methyl ester, Phaeophorbide b methyl ester |
| Heavy Atom Count | 46.0 |
| Compound Name | Methyl 11,16-diethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate |
| Description | . |
| Exact Mass | 622.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.279 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 622.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 11,16-diethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C36H38N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h12-15,17,21,32,39,41H,8-11H2,1-7H3 |
| Smiles | CCC1=C(C2=NC1=CC3=NC(=C(C3=CO)CC)C=C4C(=C5C(=O)C(C(=C6C(C(C(=C2)N6)C)CCC(=O)OC)C5=N4)C(=O)OC)C)C |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H38N4O6 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all