NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol (NP0226135)

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Record Information

Version

2.0

Created at

2022-09-06 05:05:07 UTC

Updated at

2022-09-06 05:05:07 UTC

NP-MRD ID

NP0226135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol

Description

18-Demethyl-14-deacetylpubescenine 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,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol is found in Aconitella hohenackeri and Consolida orientalis. Based on a literature review very few articles have been published on 18-Demethyl-14-deacetylpubescenine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207052D          

 31 36  0  0  1  0            999 V2000
   -1.4010    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -0.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -1.6016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0643   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -2.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -2.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0767   -2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -1.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7487   -0.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3250    0.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2937    0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -0.3204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5068   -0.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.2240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2326   -0.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2339    0.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -0.5916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4651   -0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -1.4376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5718   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -1.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3162   -1.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9615   -1.7836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8892   -2.6054    0.0000 O   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  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  3  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
  5 18  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  1  0  0  0
 12 28  1  0  0  0  0
 29 28  1  1  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END


  Mrv1652309062207052D          

 31 36  0  0  1  0            999 V2000
   -1.4010    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -0.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6538   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -1.6016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0643   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -2.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -2.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -2.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0767   -2.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -1.1556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7487   -0.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3250    0.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2937    0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -0.3204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5068   -0.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.2240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2326   -0.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2339    0.6137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -0.5916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4651   -0.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0412   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -1.4376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5718   -2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442   -1.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3162   -1.0433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9615   -1.7836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8892   -2.6054    0.0000 O   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  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  3  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 16  1  1  0  0  0
  5 18  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 27  1  1  0  0  0
 12 28  1  0  0  0  0
 29 28  1  1  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0226135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@@](O)([C@H](O)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-14(26)22-12-7-11-13(30-2)8-21(31-3,15(12)16(11)27)23(29,19(22)24)18(28)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,20+,21-,22+,23-/m1/s1

> <INCHI_KEY>
DJPVCLSVSGRWRS-MVQJQBBKSA-N

> <FORMULA>
C23H37NO7

> <MOLECULAR_WEIGHT>
439.549

> <EXACT_MASS>
439.257002535

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.76139635388336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,9,16,18-tetrol

> <JCHEM_LOGP>
-2.721263130333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.993429230562072

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.23080635653508

> <JCHEM_PKA_STRONGEST_BASIC>
9.099355668380648

> <JCHEM_POLAR_SURFACE_AREA>
122.85000000000002

> <JCHEM_REFRACTIVITY>
110.81259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,9,16,18-tetrol

> <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      -2.615   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.078   1.214   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.386  -0.162   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.220  -1.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.543  -2.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.987  -3.527   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.243  -5.046   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.108  -4.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.394  -4.958   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.375  -3.764   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.877  -4.105   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.981  -2.157   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.398  -0.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.473   0.039   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.415   1.578   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.591  -0.598   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.946  -0.685   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.762  -2.285   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.167  -0.394   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.170   1.146   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.505   1.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.687  -0.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.842  -1.104   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.335  -0.724   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.410  -1.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.329  -2.683   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.801  -4.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.442  -2.953   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.324  -1.947   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.528  -3.329   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.393  -4.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   18                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18   28                                             
CONECT   13   12    3   14                                                  
CONECT   14   13   15   16   19                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    5   12                                                  
CONECT   19   14   20   22   29                                             
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   12   29                                                  
CONECT   29   28   19   30                                                  
CONECT   30   29   26   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₇NO₇

Average Mass

439.5490 Da

Monoisotopic Mass

439.25700 Da

IUPAC Name

(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,9,16,18-tetrol

Traditional Name

(1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,9,16,18-tetrol

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(CO)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@@](O)([C@H](O)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-14(26)22-12-7-11-13(30-2)8-21(31-3,15(12)16(11)27)23(29,19(22)24)18(28)17(20)22/h11-19,25-29H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,20+,21-,22+,23-/m1/s1

InChI Key

DJPVCLSVSGRWRS-MVQJQBBKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitella hohenackeri	LOTUS Database	35616633
Consolida orientalis	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
Piperidine
1,3-aminoalcohol
Cyclic alcohol
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Polyol
Dialkyl ether
Ether
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Organic nitrogen compound
Amine
Hydrocarbon derivative
Alcohol
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	-2.7	ChemAxon
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	122.85 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.81 m³·mol⁻¹	ChemAxon
Polarizability	46.76 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	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

101712278

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,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol (NP0226135)

MOL for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)

3D MOL for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)

3D SDF for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)

3D-SDF for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)

PDB for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)

3D PDB for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)

SMILES for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)

INCHI for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)

Structure for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)

3D Structure for NP0226135 ((1s,2r,3r,4s,5s,6s,8r,9s,10s,13s,16s,17r,18r)-11-ethyl-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,9,16,18-tetrol)