NP-MRD: Showing NP-Card for ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate (NP0184776)

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Record Information

Version

1.0

Created at

2022-09-03 23:59:42 UTC

Updated at

2022-09-03 23:59:42 UTC

NP-MRD ID

NP0184776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

Description

Ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.). ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate is found in Monanchora unguiculata. Ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]Dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241504452D          

 31 35  0  0  0  0            999 V2000
    1.9122    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407   -1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -4.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744   -2.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -1.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -1.9822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -2.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -0.8170    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
  7 31  1  0  0  0  0
 10 31  1  0  0  0  0
M  END


  Mrv1533004241504452D          

 31 35  0  0  0  0            999 V2000
    1.9122    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -0.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033   -0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9454   -0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0407   -1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641   -0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8633   -1.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5361   -2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -4.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0744   -2.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -1.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -1.9822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -1.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -2.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -2.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307   -0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -0.8170    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 30  1  0  0  0  0
 22 31  1  0  0  0  0
  7 31  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1C2CCC3CC4(CCC=CC(CC)O4)N=C(NC11CCCC(C)O1)N23

> <INCHI_IDENTIFIER>
InChI=1S/C24H37N3O4/c1-4-18-10-6-7-13-23(31-18)15-17-11-12-19-20(21(28)29-5-2)24(14-8-9-16(3)30-24)26-22(25-23)27(17)19/h6,10,16-20H,4-5,7-9,11-15H2,1-3H3,(H,25,26)

> <INCHI_KEY>
TUPLOUKUQUZSMN-UHFFFAOYSA-N

> <FORMULA>
C24H37N3O4

> <MOLECULAR_WEIGHT>
431.577

> <EXACT_MASS>
431.278406683

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.35915016822133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.290607252333334

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.075457013387474

> <JCHEM_POLAR_SURFACE_AREA>
72.39

> <JCHEM_REFRACTIVITY>
118.1457

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.569   3.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.425   2.041   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.681   1.149   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.537  -0.384   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.137  -1.026   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.793  -1.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.193  -0.634   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.652   0.836   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.192   0.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.684  -0.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.098  -1.217   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.276  -2.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.440  -1.738   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.954  -2.019   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.678  -3.378   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.067  -4.792   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.581  -5.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.300  -6.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.471  -7.710   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.339  -4.285   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      10.040  -3.666   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.304  -3.058   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.905  -3.700   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.649  -2.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.505  -4.342   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.105  -4.984   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.849  -4.092   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.993  -2.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.737  -1.668   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.393  -1.917   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       8.449  -1.525   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   24                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20   21                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   12                                                       
CONECT   21   12   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23    6   25   30                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   24                                                       
CONECT   31   22    7   10                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Value	Source
Ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0,]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylic acid	Generator
Ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylic acid	Generator

Chemical Formula

C₂₄H₃₇N₃O₄

Average Mass

431.5770 Da

Monoisotopic Mass

431.27841 Da

IUPAC Name

ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

Traditional Name

ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1C2CCC3CC4(CCC=CC(CC)O4)N=C(NC11CCCC(C)O1)N23

InChI Identifier

InChI=1S/C24H37N3O4/c1-4-18-10-6-7-13-23(31-18)15-17-11-12-19-20(21(28)29-5-2)24(14-8-9-16(3)30-24)26-22(25-23)27(17)19/h6,10,16-20H,4-5,7-9,11-15H2,1-3H3,(H,25,26)

InChI Key

TUPLOUKUQUZSMN-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Monanchora unguiculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

1,3-diazinane
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Oxane
Pyrrolidine
Carboxylic acid ester
Guanidine
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Amine
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.27	ALOGPS
logP	4.29	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	10.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.15 m³·mol⁻¹	ChemAxon
Polarizability	48.36 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

85200077

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate (NP0184776)

MOL for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D MOL for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D SDF for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D-SDF for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

PDB for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D PDB for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

SMILES for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

INCHI for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

Structure for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D Structure for NP0184776 (ethyl 7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)