NP-MRD: Showing NP-Card for methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate (NP0231694)

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Record Information

Version

2.0

Created at

2022-09-06 12:40:11 UTC

Updated at

2022-09-06 12:40:11 UTC

NP-MRD ID

NP0231694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate

Description

CHEMBL119505 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review very few articles have been published on CHEMBL119505.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214402D          

 39 44  0  0  1  0            999 V2000
    4.7885    3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6124    1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    1.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8494    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    0.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9 10  1  0  0  0  0
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  2 37  1  0  0  0  0
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 37 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062214402D          

 39 44  0  0  1  0            999 V2000
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    3.3695   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.1383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0948   -0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2897   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072   -2.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -2.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -3.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.2112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0606   -0.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.3690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791    0.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1781    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    0.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0463    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.2993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8851   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -0.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0265    3.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    4.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  5  1  1  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  1  0  0  0
 30 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 28 36  1  0  0  0  0
 15 36  1  0  0  0  0
 34 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)[C@H](C[C@@H]2O[C@@H]3C[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]4CC[C@@H]1[C@]21C[C@@]341)[C@H](C)CCC(=C)C(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O5/c1-19(2)20(3)10-11-21(4)23-14-15-30(6)24-12-13-25-32(8,29(36)37-9)26(38-22(5)35)16-27-34(25)18-33(24,34)28(39-27)17-31(23,30)7/h19,21,23-28H,3,10-18H2,1-2,4-9H3/t21-,23-,24+,25+,26+,27+,28-,30+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
JISKPKRVVHQSMV-ISIDXMIOSA-N

> <FORMULA>
C34H52O5

> <MOLECULAR_WEIGHT>
540.785

> <EXACT_MASS>
540.381474774

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.80499043064686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,3R,4R,7S,8S,11R,12S,13S,15S,16S,18R)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0^{3,7}.0^{8,18}.0^{11,16}.0^{16,18}]nonadecane-12-carboxylate

> <JCHEM_LOGP>
6.2986146436666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.174233041362095

> <JCHEM_POLAR_SURFACE_AREA>
61.83

> <JCHEM_REFRACTIVITY>
150.6244

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,3R,4R,7S,8S,11R,12S,13S,15S,16S,18R)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0^{3,7}.0^{8,18}.0^{11,16}.0^{16,18}]nonadecane-12-carboxylate

> <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       8.938   5.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.478   5.886   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.247   4.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.476   3.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.246   1.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.786   1.883   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.475   0.551   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.100  -0.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955  -1.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.622  -1.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.459  -2.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.157  -1.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.290  -3.212   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.758  -3.371   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.854  -2.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.044  -1.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.541  -2.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.077  -3.341   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.760  -4.140   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       3.427  -4.082   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.460  -5.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.418  -0.394   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.113  -0.232   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.019  -1.477   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.394  -2.885   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.551  -1.315   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.324   0.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.856   0.689   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.001   1.718   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.334   0.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.799   1.422   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.943   0.391   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.420   1.855   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.013  -0.559   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.385  -1.965   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.481  -0.718   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.249   7.219   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.480   8.553   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.789   7.217   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   32                                             
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31    7   10   33                                             
CONECT   33   32                                                            
CONECT   34   30   12   35   36                                             
CONECT   35   34   36                                                       
CONECT   36   35   28   15   34                                             
CONECT   37    2   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₅

Average Mass

540.7850 Da

Monoisotopic Mass

540.38147 Da

IUPAC Name

methyl (1R,3R,4R,7S,8S,11R,12S,13S,15S,16S,18R)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0^{3,7}.0^{8,18}.0^{11,16}.0^{16,18}]nonadecane-12-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)[C@H](C[C@@H]2O[C@@H]3C[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]4CC[C@@H]1[C@]21C[C@@]341)[C@H](C)CCC(=C)C(C)C)OC(C)=O

InChI Identifier

InChI=1S/C34H52O5/c1-19(2)20(3)10-11-21(4)23-14-15-30(6)24-12-13-25-32(8,29(36)37-9)26(38-22(5)35)16-27-34(25)18-33(24,34)28(39-27)17-31(23,30)7/h19,21,23-28H,3,10-18H2,1-2,4-9H3/t21-,23-,24+,25+,26+,27+,28-,30+,31-,32+,33+,34-/m1/s1

InChI Key

JISKPKRVVHQSMV-ISIDXMIOSA-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 cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Dicarboxylic acid or derivatives
Oxane
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	6.3	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.62 m³·mol⁻¹	ChemAxon
Polarizability	63.8 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

8920351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10745022

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,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate (NP0231694)

MOL for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D MOL for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D SDF for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D-SDF for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

PDB for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D PDB for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

SMILES for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

INCHI for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

Structure for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D Structure for NP0231694 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-(acetyloxy)-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)