NP-MRD: Showing NP-Card for (4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol (NP0223077)

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Record Information

Version

2.0

Created at

2022-09-06 01:04:28 UTC

Updated at

2022-09-06 01:04:28 UTC

NP-MRD ID

NP0223077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol

Description

(4R,5R,7R)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]Hexadeca-1,9(16),10,12,14-pentaen-15-ol belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on (4R,5R,7R)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]Hexadeca-1,9(16),10,12,14-pentaen-15-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203042D          

 26 29  0  0  1  0            999 V2000
    6.2444   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0191    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -1.4101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.5874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5526    1.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    1.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9795    1.8852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 14 19  1  0  0  0  0
 10 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23  9  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END


  Mrv1652309062203042D          

 26 29  0  0  1  0            999 V2000
    6.2444   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4407   -0.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    0.6875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0191    0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208   -0.5102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -1.4101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0378    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997   -0.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    2.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889    2.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    1.5874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5526    1.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    1.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9795    1.8852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 14 19  1  0  0  0  0
 10 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23  9  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0223077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)C(N=C=S)C2=C2C(O)=NC3=CC=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2OS/c1-5-21(4)14(22)9-12-16(18(21)23-10-26)17-15-11(20(12,2)3)7-6-8-13(15)24-19(17)25/h5-8,12,14,18H,1,9H2,2-4H3,(H,24,25)/t12-,14+,18?,21-/m0/s1

> <INCHI_KEY>
POWOOZMDXKYYOK-WIJIEQGXSA-N

> <FORMULA>
C21H21ClN2OS

> <MOLECULAR_WEIGHT>
384.92

> <EXACT_MASS>
384.1063122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.850174464272484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5R,7R)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,9(16),10,12,14-pentaen-15-ol

> <JCHEM_LOGP>
4.621098587601333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6656013728345487

> <JCHEM_PKA_STRONGEST_BASIC>
14.999984153938941

> <JCHEM_POLAR_SURFACE_AREA>
44.95

> <JCHEM_REFRACTIVITY>
111.54909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,7R)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,9(16),10,12,14-pentaen-15-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      11.656  -0.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.156  -0.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.707   1.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.236   1.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.334   0.585   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.252  -0.952   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.543  -1.792   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      10.834  -2.632   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       7.043   1.425   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.671   0.727   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.271  -0.760   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.239  -1.957   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       3.733  -0.839   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.182   0.599   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.745   1.152   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.505   2.674   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.703   3.642   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.462   3.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.380   1.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.835   3.803   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.909   5.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.886   4.928   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.125   2.963   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.498   3.661   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.789   2.821   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      11.162   3.519   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   25                                             
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   23                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14   10                                                  
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20    9   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁ClN₂OS

Average Mass

384.9200 Da

Monoisotopic Mass

384.10631 Da

IUPAC Name

(4R,5R,7R)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,9(16),10,12,14-pentaen-15-ol

Traditional Name

(4R,5R,7R)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,9(16),10,12,14-pentaen-15-ol

CAS Registry Number

Not Available

SMILES

CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)C(N=C=S)C2=C2C(O)=NC3=CC=CC1=C23

InChI Identifier

InChI=1S/C21H21ClN2OS/c1-5-21(4)14(22)9-12-16(18(21)23-10-26)17-15-11(20(12,2)3)7-6-8-13(15)24-19(17)25/h5-8,12,14,18H,1,9H2,2-4H3,(H,24,25)/t12-,14+,18?,21-/m0/s1

InChI Key

POWOOZMDXKYYOK-WIJIEQGXSA-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 naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Isoindole or derivatives
Indole or derivatives
Cyclic carboximidic acid
Isothiocyanate
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
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	4.62	ChemAxon
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.55 m³·mol⁻¹	ChemAxon
Polarizability	40.85 Å³	ChemAxon
Number of Rings	4	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

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METLIN ID

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PubChem Compound

163186236

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol (NP0223077)

MOL for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D MOL for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D SDF for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D-SDF for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

PDB for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D PDB for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

SMILES for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

INCHI for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

Structure for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)

3D Structure for NP0223077 ((4r,5r,7r)-5-chloro-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1,9(16),10,12,14-pentaen-15-ol)