Np mrd loader

Showing NP-Card for magnesium-protoporphyrin IX 13-monomethyl ester (NP0339923)

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Record Information
Version2.0
Created at2024-09-12 00:14:19 UTC
Updated at2024-09-12 00:14:20 UTC
NP-MRD IDNP0339923
Secondary Accession NumbersNone
Natural Product Identification
Common Namemagnesium-protoporphyrin IX 13-monomethyl ester
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339923 (magnesium-protoporphyrin IX 13-monomethyl ester)


  Mrv1533005141521452D          

 44 49  0  0  0  0            999 V2000
    7.1885    1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    1.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    3.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    2.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    4.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    5.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3946    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.0884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 19 27  1  0  0  0  0
 28 18  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 34 32  1  4  0  0  0
  4 34  2  0  0  0  0
 31 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 17 38  1  0  0  0  0
  5 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 11 44  1  0  0  0  0
M  CHG  1  43  -1
M  END
Download

3D MOL for NP0339923 (magnesium-protoporphyrin IX 13-monomethyl ester)

Download
3D SDF for NP0339923 (magnesium-protoporphyrin IX 13-monomethyl ester)

  Mrv1533005141521452D          

 44 49  0  0  0  0            999 V2000
    7.1885    1.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4856    1.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -0.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    0.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7943   -0.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    2.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5809    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    3.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    2.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348    4.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    4.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    5.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3946    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    2.3731   -1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -3.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -3.0884    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 19 27  1  0  0  0  0
 28 18  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 34 32  1  4  0  0  0
  4 34  2  0  0  0  0
 31 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 17 38  1  0  0  0  0
  5 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 11 44  1  0  0  0  0
M  CHG  1  43  -1
M  END
> <DATABASE_ID>
NP0339923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1=C2C=C3N=C(C=C4N5[Mg]N2C(C=C2N=C(C=C5C(C=C)=C4C)C(C)=C2C=C)=C1C)C(C)=C3CCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-2

> <INCHI_KEY>
JHTBRMHXRULRGV-UHFFFAOYSA-L

> <FORMULA>
C35H33MgN4O4

> <MOLECULAR_WEIGHT>
597.979

> <EXACT_MASS>
597.23577084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
68.7544407453328

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoate

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
7.2476957091551455

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.12645169708114

> <JCHEM_PKA_STRONGEST_BASIC>
3.016391226651143

> <JCHEM_POLAR_SURFACE_AREA>
102.07

> <JCHEM_REFRACTIVITY>
180.63880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339923 (magnesium-protoporphyrin IX 13-monomethyl ester)
Download
PDB for NP0339923 (magnesium-protoporphyrin IX 13-monomethyl ester)
HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      13.418   3.608   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.005   4.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.769   3.299   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.223   3.763   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.373   2.603   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.262   1.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.769   1.830   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.018   0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.837  -0.102   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.330  -0.604   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.866  -1.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.320  -1.995   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.818  -0.566   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.093   0.246   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.349  -0.102   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.924   1.328   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       3.813   2.603   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.963   3.763   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.417   3.299   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.417   1.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.168   0.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.323  -0.602   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.927  -1.503   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.771  -3.035   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.021  -3.935   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.331  -0.871   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.181   4.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.388   5.270   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.818   5.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.359   7.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.827   7.241   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.368   5.695   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.132   4.845   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       8.798   5.270   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.718   8.497   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.467   8.497   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.110   9.896   0.000  0.00  0.00           C+0
HETATM   38 Mg   UNK     0       6.093   2.603   0.000  0.00  0.00          Mg+0
HETATM   39  C   UNK     0       4.430  -3.252   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.073  -4.651   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.182  -5.908   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.825  -7.307   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.649  -5.765   0.000  0.00  0.00           O-1
HETATM   44  C   UNK     0       7.767  -3.245   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6   38                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   38                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   19                                                            
CONECT   28   18   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   29                                                       
CONECT   34   32    4                                                       
CONECT   35   31                                                            
CONECT   36   30   37                                                       
CONECT   37   36                                                            
CONECT   38   17    5                                                       
CONECT   39   12   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   11                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

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3D PDB for NP0339923 (magnesium-protoporphyrin IX 13-monomethyl ester)
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SMILES for NP0339923 (magnesium-protoporphyrin IX 13-monomethyl ester)
COC(=O)CCC1=C2C=C3N=C(C=C4N5[Mg]N2C(C=C2N=C(C=C5C(C=C)=C4C)C(C)=C2C=C)=C1C)C(C)=C3CCC([O-])=O
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INCHI for NP0339923 (magnesium-protoporphyrin IX 13-monomethyl ester)
InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-2
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SynonymsNot Available
Chemical FormulaC35H33MgN4O4
Average Mass597.9790 Da
Monoisotopic Mass597.23577 Da
IUPAC Name3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoate
Traditional Name3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-magnesahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-4-yl]propanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCC1=C2C=C3N=C(C=C4N5[Mg]N2C(C=C2N=C(C=C5C(C=C)=C4C)C(C)=C2C=C)=C1C)C(C)=C3CCC([O-])=O
InChI Identifier
InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-2
InChI KeyJHTBRMHXRULRGV-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as metalloporphyrins. These are polycyclic compounds containing a porphyrin moiety and a metal atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrapyrroles and derivatives  
Sub ClassMetallotetrapyrroles  
Direct ParentMetalloporphyrins  
Alternative Parents
Substituents
  • Metalloporphyrin
    • 

  • Porphyrin
    • 

  • Fatty acid ester
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Substituted pyrrole
    • 

  • Fatty acyl
    • 

  • Pyrrole
    • 

  • Methyl ester
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Organic salt
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.4ALOGPS
logP7.25ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)4.13ChemAxon
pKa (Strongest Basic)3.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area102.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity180.64 m³·mol⁻¹ChemAxon
Polarizability68.75 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030987  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44229200  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available