NP-MRD: Showing NP-Card for (2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate (NP0194073)

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Record Information

Version

2.0

Created at

2022-09-04 11:39:51 UTC

Updated at

2022-09-04 11:39:51 UTC

NP-MRD ID

NP0194073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate

Description

Methyl (2R,6S,7S,12S)-3-methyl-3-oxo-10-oxa-3λ⁵,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]Icosa-1(13),15,17,19-tetraene-12-carboxylate belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on methyl (2R,6S,7S,12S)-3-methyl-3-oxo-10-oxa-3λ⁵,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]Icosa-1(13),15,17,19-tetraene-12-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213392D          

 26 30  0  0  1  0            999 V2000
   -0.5636   -2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -2.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -0.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2359   -1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -1.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.0915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9011   -0.8269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1149   -0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    0.7933    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0942    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    1.4886    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5204    0.4684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1707   -0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -1.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -0.0244    0.0000 C   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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END

     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
    4.2904    1.3221    2.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    0.7957    1.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.0806    0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411    1.8404    1.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.4961   -0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9237    1.0096   -1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -0.0361   -2.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -0.5683   -3.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0872   -0.9221   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121   -1.5489   -1.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4665   -1.0011   -0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5578   -1.6504    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   -2.4682    1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945   -1.8956    1.0647 N   0  0  1  0  0  4  0  0  0  0  0  0
   -1.8934   -2.9561    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -0.9746    1.9983 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9457   -1.3036   -0.2304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0948    0.1741   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032    0.9836   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    2.2776   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    2.3045    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.3576    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    3.1049    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4605    1.8169    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    0.7799    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    1.0107    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    2.3589    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    0.7048    2.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518    1.2578    3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    1.5917   -2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    1.6961   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191    0.2131   -3.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234   -1.4051   -3.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.0429   -2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -1.6646   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -2.6549   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -1.2689   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.8487    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.3093    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.5730    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -3.4980    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440   -3.4607    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -3.7171    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -2.5493    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -1.6538   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    3.1386    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    4.3957    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841    3.9065    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5269    1.6016    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -0.2477    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 11  5  1  0
 26 18  1  0
 19  5  1  0
 26 21  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  6
 11 37  1  6
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  6
 20 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  CHG  2  14   1  16  -1
M  END


  Mrv1652309042213392D          

 26 30  0  0  1  0            999 V2000
   -0.5636   -2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -2.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -0.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -1.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2359   -1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -1.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -0.0915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9011   -0.8269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1149   -0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    0.7933    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0942    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340    1.4886    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5204    0.4684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1707   -0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1270   -1.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -1.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -0.0244    0.0000 C   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
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
NP0194073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12COCC[C@H]3[C@@H]1CC[N+](C)([O-])[C@H]3C1=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O4/c1-22(24)9-7-14-12-8-10-26-11-20(14,19(23)25-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-,22?/m0/s1

> <INCHI_KEY>
OSMMAUUKWDERDD-CUOBZRHHSA-N

> <FORMULA>
C20H24N2O4

> <MOLECULAR_WEIGHT>
356.422

> <EXACT_MASS>
356.173607261

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.374255609365214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7S,12S)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0^{2,7}.0^{6,12}.0^{15,20}]icosa-1(13),15,17,19-tetraen-3-ium-3-olate

> <JCHEM_LOGP>
0.7897577976666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.436531245873386

> <JCHEM_PKA_STRONGEST_BASIC>
3.6382170755266676

> <JCHEM_POLAR_SURFACE_AREA>
74.38

> <JCHEM_REFRACTIVITY>
97.38430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7S,12S)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0^{2,7}.0^{6,12}.0^{15,20}]icosa-1(13),15,17,19-tetraen-3-ium-3-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.052  -4.441   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.480  -4.289   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.114  -2.885   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.216  -1.635   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.647  -2.733   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.174  -3.236   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.509  -1.967   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.340  -0.531   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.077   0.512   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.514  -0.171   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.682  -1.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.214  -0.992   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.034   0.555   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.288   1.481   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       0.176   2.546   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.117   2.779   0.000  0.00  0.00           O-1
HETATM   17  C   UNK     0       2.838   0.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.052  -0.443   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.970  -1.981   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.408  -2.534   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.378  -1.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.916  -1.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.616   0.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.778   1.406   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.240   1.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.540  -0.046   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11   19                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   10   18                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18    5   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18   21                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R,6S,7S,12S)-3-methyl-3-oxo-10-oxa-3,14-diazapentacyclo[11.7.0.0,.0,.0,]icosa-1(13),15,17,19-tetraene-12-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₄N₂O₄

Average Mass

356.4220 Da

Monoisotopic Mass

356.17361 Da

IUPAC Name

(2R,6S,7S,12S)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0^{2,7}.0^{6,12}.0^{15,20}]icosa-1(13),15,17,19-tetraen-3-ium-3-olate

Traditional Name

(2R,6S,7S,12S)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0^{2,7}.0^{6,12}.0^{15,20}]icosa-1(13),15,17,19-tetraen-3-ium-3-olate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12COCC[C@H]3[C@@H]1CC[N+](C)([O-])[C@H]3C1=C2NC2=CC=CC=C12

InChI Identifier

InChI=1S/C20H24N2O4/c1-22(24)9-7-14-12-8-10-26-11-20(14,19(23)25-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-,22?/m0/s1

InChI Key

OSMMAUUKWDERDD-CUOBZRHHSA-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 carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
3-alkylindole
Indole
Oxepane
Benzenoid
Piperidine
Trialkyl amine oxide
Heteroaromatic compound
Methyl ester
Pyrrole
Carboxylic acid ester
Oxacycle
Azacycle
Trisubstituted n-oxide
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
N-oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.79	ChemAxon
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.38 m³·mol⁻¹	ChemAxon
Polarizability	37.37 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

163186824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate (NP0194073)

MOL for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)

3D MOL for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)

3D SDF for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)

3D-SDF for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)

PDB for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)

3D PDB for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)

SMILES for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)

INCHI for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)

Structure for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)

3D Structure for NP0194073 ((2r,6s,7s,12s)-12-(methoxycarbonyl)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0²,⁷.0⁶,¹².0¹⁵,²⁰]icosa-1(13),15,17,19-tetraen-3-ium-3-olate)