NP-MRD: Showing NP-Card for 7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester (NP0332130)

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Record Information

Version

1.0

Created at

2023-11-23 12:06:25 UTC

Updated at

2024-05-11 00:26:03 UTC

NP-MRD ID

NP0332130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11232312062D          

 50 55  0  0  1  0            999 V2000
   -0.2726   -3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    0.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -1.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6268   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -1.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5098   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3265   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -3.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8853   -3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563   -4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   -3.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -2.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236   -4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -5.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -3.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -4.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -4.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -2.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 19 30  2  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 33 38  1  6  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  8 42  2  0  0  0  0
 42 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END


  Mrv2104 11232312062D          

 50 55  0  0  1  0            999 V2000
   -0.2726   -3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -0.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    0.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    0.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -1.0962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6268   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -1.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5098   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3265   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5553   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -3.6442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8853   -3.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563   -4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616   -3.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -2.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236   -4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -5.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -1.5165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -2.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -3.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -4.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2697   -4.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0668   -2.8227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 19 30  2  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 33 38  1  6  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  8 42  2  0  0  0  0
 42 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C1=C(CC)\C2=C\C3=C(C)C4=C(N3)\C(=C3/N=C(/C=C5/NC(=CC1=N2)C(C=C)=C5C)[C@@H](C)[C@@H]3CCC(=O)OCC)[C@](O)(OC4=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N4O8/c1-8-20-17(4)24-13-25-18(5)22(11-12-30(43)48-10-3)33(40-25)32-34-31(35(44)49-37(32,46)36(45)47-7)19(6)26(41-34)14-28-21(9-2)23(16-42)29(39-28)15-27(20)38-24/h8,13-16,18,22,38,41,46H,1,9-12H2,2-7H3/b24-13+,25-13-,26-14-,27-15+,28-14-,29-15-,33-32+/t18-,22-,37-/m0/s1

> <INCHI_KEY>
DUQGZXLAAVAIFE-VXUJDARWSA-N

> <FORMULA>
C37H38N4O8

> <MOLECULAR_WEIGHT>
666.731

> <EXACT_MASS>
666.2689642

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
74.07028485585029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S,22S,23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-13-formyl-3-hydroxy-18,22,27-trimethyl-5-oxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,12,14(26),15,17,19,21(24)-decaene-3-carboxylate

> <JCHEM_LOGP>
6.784249690000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.773934336143116

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.6351917460018

> <JCHEM_PKA_STRONGEST_BASIC>
4.6014134752984575

> <JCHEM_POLAR_SURFACE_AREA>
173.56000000000003

> <JCHEM_REFRACTIVITY>
181.1193

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S,22S,23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-13-formyl-3-hydroxy-18,22,27-trimethyl-5-oxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,12,14(26),15,17,19,21(24)-decaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-23         0                                  
HETATM    1  C   UNK     0      -0.509  -5.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.570  -4.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.733  -3.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.833  -1.908   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.351  -0.924   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -1.796  -1.457   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0      -0.091   0.594   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.325  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.297   0.221   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.631   0.992   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.010  -0.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.026  -1.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.559  -3.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.547  -0.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.369  -1.903   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.117   0.829   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.933   1.814   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.867  -0.142   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.637  -1.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.068  -2.046   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.370  -1.224   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.967  -3.583   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.152  -4.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.596  -4.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.781  -5.018   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.225  -4.485   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.410  -5.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.854  -4.936   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.520  -6.536   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       8.653  -2.660   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.475  -3.962   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.503  -5.712   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.591  -6.802   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.986  -7.455   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.118  -8.989   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.856  -9.871   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.248  -6.573   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.476  -5.542   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.191  -8.289   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.703  -8.686   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.302 -10.173   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0       3.147  -2.831   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.163  -4.015   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.933  -5.349   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.527  -6.237   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.077  -7.675   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.237  -8.966   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.615  -7.596   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.015  -6.109   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       5.725  -5.269   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   10                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30   19   31                                                       
CONECT   31   30   22   32                                                  
CONECT   32   31   33   49                                                  
CONECT   33   32   34   38   39                                             
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40                                                            
CONECT   42    8   43                                                       
CONECT   43   42    3   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40   49                                                  
CONECT   49   48   32   50                                                  
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈N₄O₈

Average Mass

666.7310 Da

Monoisotopic Mass

666.26896 Da

IUPAC Name

methyl (3S,22S,23S)-17-ethenyl-23-(3-ethoxy-3-oxopropyl)-12-ethyl-13-formyl-3-hydroxy-18,22,27-trimethyl-5-oxo-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,12,14(26),15,17,19,21(24)-decaene-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(=O)C1=C(CC)\C2=C\C3=C(C)C4=C(N3)\C(=C3/N=C(/C=C5/NC(=CC1=N2)C(C=C)=C5C)[C@@H](C)[C@@H]3CCC(=O)OCC)[C@](O)(OC4=O)C(=O)OC

InChI Identifier

InChI=1S/C37H38N4O8/c1-8-20-17(4)24-13-25-18(5)22(11-12-30(43)48-10-3)33(40-25)32-34-31(35(44)49-37(32,46)36(45)47-7)19(6)26(41-34)14-28-21(9-2)23(16-42)29(39-28)15-27(20)38-24/h8,13-16,18,22,38,41,46H,1,9-12H2,2-7H3/b24-13+,25-13-,26-14-,27-15+,28-14-,29-15-,33-32+/t18-,22-,37-/m0/s1

InChI Key

DUQGZXLAAVAIFE-VXUJDARWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
ptilosperma		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.78	ChemAxon
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.56 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	181.12 m³·mol⁻¹	ChemAxon
Polarizability	74.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Ma S, Weng M, Yang T, Ge L, Yang K: Triterpenes and Pheophorbides from Camellia ptilosperma and Their Cytotoxicity, Photocytotoxicity, and Photodynamic Antibacterial Activity. Molecules. 2023 Oct 12;28(20):7058. doi: 10.3390/molecules28207058. [PubMed:37894536 ]

Showing NP-Card for 7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester (NP0332130)

MOL for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)

3D MOL for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)

3D SDF for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)

3D-SDF for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)

PDB for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)

3D PDB for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)

SMILES for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)

INCHI for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)

Structure for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)

3D Structure for NP0332130 (7-formyl-151-hydroxypurpurin-7-lactone ethyl methyl diester)