NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate (NP0198987)

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Record Information

Version

2.0

Created at

2022-09-04 17:32:42 UTC

Updated at

2022-09-04 17:32:42 UTC

NP-MRD ID

NP0198987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate

Description

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,17R,18R)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl acetate belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. (1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate is found in Delphinium peregrinum. Based on a literature review very few articles have been published on (1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,17R,18R)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219322D          

 35 40  0  0  1  0            999 V2000
    6.2083    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975    2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3770    3.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5257    0.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6493   -0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742    0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -0.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2847    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0334    3.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3114    2.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5002    4.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    3.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
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  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 26 25  1  6  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 30  1  1  0  0  0
 17 35  1  0  0  0  0
 22 35  1  0  0  0  0
M  END

     RDKit          3D

 72 77  0  0  0  0  0  0  0  0999 V2000
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    6.0683    1.3233   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042219322D          

 35 40  0  0  1  0            999 V2000
    6.2083    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975    2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2422    1.5380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 30  1  1  0  0  0
 17 35  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@@]2(OC)[C@H]3[C@@H](OC(C)=O)[C@@H]1C[C@H]3[C@]13[C@@H]4NC[C@](C)(CCC1=O)[C@H]3[C@@H](OC(C)=O)[C@]24OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H37NO8/c1-12(28)34-19-14-9-15-18(19)24(32-5,10-16(14)31-4)26(33-6)21(35-13(2)29)20-23(3)8-7-17(30)25(15,20)22(26)27-11-23/h14-16,18-22,27H,7-11H2,1-6H3/t14-,15-,16+,18-,19+,20-,21-,22+,23+,24-,25+,26-/m1/s1

> <INCHI_KEY>
KHLANGIAWTYCRD-ASDYVBNUSA-N

> <FORMULA>
C26H37NO8

> <MOLECULAR_WEIGHT>
491.581

> <EXACT_MASS>
491.251917155

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.059085163163004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,17R,18R)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate

> <JCHEM_LOGP>
-0.09144283566666989

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.021145035336474

> <JCHEM_PKA_STRONGEST_BASIC>
9.440878725513388

> <JCHEM_POLAR_SURFACE_AREA>
109.39000000000001

> <JCHEM_REFRACTIVITY>
121.22649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,17R,18R)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate

> <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      11.589   2.963   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.262   3.846   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.624   3.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.423   4.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.869   4.366   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.304   6.028   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.394   7.251   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.052   2.871   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.303   1.578   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.448   0.320   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.995   0.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.545  -1.365   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.965   1.269   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.192   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.649   0.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.183   1.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.179  -0.579   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.531   1.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.796   6.451   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.598   7.579   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.581   5.022   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.579   6.433   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.934   7.832   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.112   6.293   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.344   2.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   27                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   16                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    8   17                                                  
CONECT   17   16   18   26   35                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   35                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   17   27                                                  
CONECT   27   26    5   28   30                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   17   22                                                  
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,17R,18R)-18-(Acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₇NO₈

Average Mass

491.5810 Da

Monoisotopic Mass

491.25192 Da

IUPAC Name

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,17R,18R)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate

Traditional Name

(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,17R,18R)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl acetate

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@]2(OC)[C@H]3[C@@H](OC(C)=O)[C@@H]1C[C@H]3[C@]13[C@@H]4NC[C@](C)(CCC1=O)[C@H]3[C@@H](OC(C)=O)[C@]24OC

InChI Identifier

InChI=1S/C26H37NO8/c1-12(28)34-19-14-9-15-18(19)24(32-5,10-16(14)31-4)26(33-6)21(35-13(2)29)20-23(3)8-7-17(30)25(15,20)22(26)27-11-23/h14-16,18-22,27H,7-11H2,1-6H3/t14-,15-,16+,18-,19+,20-,21-,22+,23+,24-,25+,26-/m1/s1

InChI Key

KHLANGIAWTYCRD-ASDYVBNUSA-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

Species Name	Source	Reference
Delphinium peregrinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Alkaloid or derivatives
Azepane
Dicarboxylic acid or derivatives
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Ketone
Azacycle
Secondary amine
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Secondary aliphatic amine
Ether
Organic oxide
Organic oxygen compound
Organonitrogen compound
Amine
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
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	-0.091	ChemAxon
pKa (Strongest Acidic)	19.02	ChemAxon
pKa (Strongest Basic)	9.44	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.39 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.23 m³·mol⁻¹	ChemAxon
Polarizability	51.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

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

162960359

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate (NP0198987)

MOL for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)

3D MOL for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)

3D SDF for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)

3D-SDF for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)

PDB for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)

3D PDB for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)

SMILES for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)

INCHI for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)

Structure for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)

3D Structure for NP0198987 ((1s,2r,3r,4s,5r,6s,8r,9s,10s,13r,17r,18r)-18-(acetyloxy)-6,8,9-trimethoxy-13-methyl-16-oxo-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl acetate)