NP-MRD: Showing NP-Card for methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate (NP0306735)

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Record Information

Version

2.0

Created at

2022-09-10 23:24:34 UTC

Updated at

2022-09-10 23:24:34 UTC

NP-MRD ID

NP0306735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate

Description

Methyl (1R,14S,19R,21S)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]Henicosa-3,6,8,10,17-pentaene-3-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 (1R,14S,19R,21S)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]Henicosa-3,6,8,10,17-pentaene-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201242D          

 27 32  0  0  1  0            999 V2000
    2.4466    5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    5.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    4.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    4.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    3.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6569    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.8183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0577    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    2.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8809    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    2.1047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5425    2.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    3.4339    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 20 27  1  0  0  0  0
  5 27  1  0  0  0  0
M  END

     RDKit          2D

 49 54  0  0  0  0  0  0  0  0999 V2000
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172    0.9872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740   -0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5875   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4307   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604   -3.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461    0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8461   -0.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    6.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990    4.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    5.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3319    1.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9579   -0.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   -3.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036   -4.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -3.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081   -2.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -2.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    4.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    3.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    2.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    2.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -2.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2565    3.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.0753    0.0000 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 27  1  0
 20 21  1  6
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 27  5  1  0
 14  6  1  0
 25 14  1  0
 13  8  1  0
 24 16  1  0
 25 20  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 12 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  1
 18 39  1  6
 19 40  1  0
 19 41  1  0
 19 42  1  0
 27 48  1  0
 27 49  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 26 47  1  0
M  END


  Mrv1652309112201242D          

 27 32  0  0  1  0            999 V2000
    2.4466    5.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2664    5.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    4.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    4.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    3.2592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856    1.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177    1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141    1.2485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6569    1.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.8183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0577    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    2.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8809    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    0.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244    2.1047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5425    2.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    3.4339    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  1  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  6  0  0  0
 20 27  1  0  0  0  0
  5 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC=CC=C3C22C[C@@H]3O[C@H](C)[C@@]4(C1)C=CCN3[C@]24O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O4/c1-12-19-8-5-9-23-16(27-12)11-20(21(19,23)25)14-6-3-4-7-15(14)22-17(20)13(10-19)18(24)26-2/h3-8,12,16,22,25H,9-11H2,1-2H3/t12-,16+,19+,20?,21-/m1/s1

> <INCHI_KEY>
DANNLLVHDDUBFO-XDOTZXDNSA-N

> <FORMULA>
C21H22N2O4

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,14S,19R,21S)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1^{1,12}.0^{4,12}.0^{6,11}.0^{15,21}]henicosa-3,6,8,10,17-pentaene-3-carboxylate

> <JCHEM_LOGP>
1.6581468019999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.106522599004911

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.121361147617693

> <JCHEM_PKA_STRONGEST_BASIC>
4.9946947889103415

> <JCHEM_POLAR_SURFACE_AREA>
71.03

> <JCHEM_REFRACTIVITY>
101.93780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,14S,19R,21S)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1^{1,12}.0^{4,12}.0^{6,11}.0^{15,21}]henicosa-3,6,8,10,17-pentaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.567  10.955   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.231   9.452   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.364   8.410   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.834   8.870   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.028   6.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.191   5.791   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.770   6.084   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.502   4.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.990   4.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.389   2.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.301   1.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.813   2.146   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.414   3.634   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.881   4.126   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.820   2.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.946   2.330   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.959   3.153   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.884   3.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.974   2.151   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.183   4.830   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.644   4.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.262   2.844   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.397   1.728   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.982   1.703   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.339   3.929   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.746   5.414   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.550   6.410   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   27                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15   25                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25   27                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   25                                                  
CONECT   25   24   14   20   26                                             
CONECT   26   25                                                            
CONECT   27   20    5                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,14S,19R,21S)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1,.0,.0,.0,]henicosa-3,6,8,10,17-pentaene-3-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₂N₂O₄

Average Mass

366.4170 Da

Monoisotopic Mass

366.15796 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC=CC=C3C22C[C@@H]3O[C@H](C)[C@@]4(C1)C=CCN3[C@]24O

InChI Identifier

InChI=1S/C21H22N2O4/c1-12-19-8-5-9-23-16(27-12)11-20(21(19,23)25)14-6-3-4-7-15(14)22-17(20)13(10-19)18(24)26-2/h3-8,12,16,22,25H,9-11H2,1-2H3/t12-,16+,19+,20?,21-/m1/s1

InChI Key

DANNLLVHDDUBFO-XDOTZXDNSA-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
Dihydroindole
Secondary aliphatic/aromatic amine
Oxepane
Benzenoid
N-alkylpyrrolidine
Oxazinane
1,3-oxazinane
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Pyrrolidine
Hemiaminal
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Enamine
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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

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

163195004

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate (NP0306735)

MOL for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)

3D MOL for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)

3D SDF for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)

3D-SDF for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)

PDB for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)

3D PDB for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)

SMILES for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)

INCHI for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)

Structure for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)

3D Structure for NP0306735 (methyl (1r,14s,19r,21s)-21-hydroxy-19-methyl-20-oxa-5,15-diazahexacyclo[12.4.2.1¹,¹².0⁴,¹².0⁶,¹¹.0¹⁵,²¹]henicosa-3,6,8,10,17-pentaene-3-carboxylate)