NP-MRD: Showing NP-Card for 3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid (NP0148171)

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Record Information

Version

2.0

Created at

2022-09-02 03:53:08 UTC

Updated at

2022-09-02 03:53:08 UTC

NP-MRD ID

NP0148171

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid

Description

3-{[(8S)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2(7),3,5,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on 3-{[(8S)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadeca-1(17),2(7),3,5,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205532D          

 30 33  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
   -3.9647    2.5093   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0262    1.7391   -0.8549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    1.9272    0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    3.2202    0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526    0.8222    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -0.5221    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849   -0.8987   -0.1157 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.9838    0.6933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1646   -1.6840   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769   -2.9544   -0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -3.4422   -0.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -4.6874   -0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -3.7087   -1.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759   -3.1987   -1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -1.9452   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385   -1.2276   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4910    0.1101   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    0.6252   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0252   -1.4418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -0.6179   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    1.9229   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    2.4751   -0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    3.7602   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    2.6417    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    2.1308    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    2.8881    1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    4.0419    2.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986    2.3577    2.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    1.1870    1.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    0.3542    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    0.8436    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3613    3.5802    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8072    1.0072    2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.8640    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897   -1.3233    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368   -0.6744    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.5934    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -5.5422   -0.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296   -4.7005   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -4.9193   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -4.6965   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -3.7475   -2.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -1.6078   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -1.2884   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5410    0.1159   -0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -1.2457    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8139    4.5344   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    3.8318    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    4.0357   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    3.6590    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 21  1  0
 21 18  2  0
 18 19  1  0
 19 20  1  0
 18 17  1  0
 17 31  2  0
 31 25  1  0
 25 24  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 30  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 24 21  1  0
 16  9  1  0
 16 17  1  0
 30 31  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 24 50  1  0
  8 37  1  1
  6 35  1  0
  6 36  1  0
  5 33  1  0
  5 34  1  0
  4 32  1  0
  2  1  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
M  END


  Mrv1652309022205532D          

 30 33  0  0  1  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148171

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C2=C3C(=C1)C(=O)ON=C3[C@@H](SCCC(O)=N)C1=C(OC)C=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O6S/c1-26-12-6-4-5-10-15(12)20(30-8-7-14(22)24)18-16-11(21(25)29-23-18)9-13(27-2)19(28-3)17(10)16/h4-6,9,20H,7-8H2,1-3H3,(H2,22,24)/t20-/m0/s1

> <INCHI_KEY>
IHDLIBSTZREDSV-FQEVSTJZSA-N

> <FORMULA>
C21H20N2O6S

> <MOLECULAR_WEIGHT>
428.46

> <EXACT_MASS>
428.104207546

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.65788901991153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(8S)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
0.2941339593880375

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0440296240201956

> <JCHEM_PKA_STRONGEST_BASIC>
12.065778178763798

> <JCHEM_POLAR_SURFACE_AREA>
110.43000000000002

> <JCHEM_REFRACTIVITY>
122.94439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(8S)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0       2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   16   24                                                  
CONECT   24   23   10   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Value	Source
3-{[(8S)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0,.0,]heptadeca-1(17),2(7),3,5,9,13,15-heptaen-8-yl]sulfanyl}propanimidate	Generator
3-{[(8S)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0,.0,]heptadeca-1(17),2(7),3,5,9,13,15-heptaen-8-yl]sulphanyl}propanimidate	Generator
3-{[(8S)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0,.0,]heptadeca-1(17),2(7),3,5,9,13,15-heptaen-8-yl]sulphanyl}propanimidic acid	Generator

Chemical Formula

C₂₁H₂₀N₂O₆S

Average Mass

428.4600 Da

Monoisotopic Mass

428.10421 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C3C(=C1)C(=O)ON=C3[C@@H](SCCC(O)=N)C1=C(OC)C=CC=C21

InChI Identifier

InChI=1S/C21H20N2O6S/c1-26-12-6-4-5-10-15(12)20(30-8-7-14(22)24)18-16-11(21(25)29-23-18)9-13(27-2)19(28-3)17(10)16/h4-6,9,20H,7-8H2,1-3H3,(H2,22,24)/t20-/m0/s1

InChI Key

IHDLIBSTZREDSV-FQEVSTJZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthalene
Anisole
Alkyl aryl ether
Heteroaromatic compound
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.69	ALOGPS
logS	-4.2	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163190839

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid (NP0148171)

MOL for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)

3D MOL for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)

3D SDF for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)

3D-SDF for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)

PDB for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)

3D PDB for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)

SMILES for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)

INCHI for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)

Structure for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)

3D Structure for NP0148171 (3-{[(8s)-6,15,16-trimethoxy-12-oxo-11-oxa-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,13,15-heptaen-8-yl]sulfanyl}propanimidic acid)