NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate (NP0150858)

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Record Information

Version

2.0

Created at

2022-09-02 07:04:55 UTC

Updated at

2022-09-02 07:04:55 UTC

NP-MRD ID

NP0150858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-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. Based on a literature review very few articles have been published on (1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-8-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-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


  Mrv1652309022209042D          

 36 41  0  0  1  0            999 V2000
    0.7267   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 31 36  1  0  0  0  0
 36  3  1  1  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022209042D          

 36 41  0  0  1  0            999 V2000
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    5.1922    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    1.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5007   -1.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -1.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  1  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  1  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  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  6  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 13  1  6  0  0  0
 25 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 35 32  1  6  0  0  0
  5 35  1  0  0  0  0
 12 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36  3  1  1  0  0  0
 12 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150858

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO8/c1-6-28-11-25(12-29)8-7-18(32)27-16-9-15-17(33-4)10-26(36-14(3)31,19(16)21(15)35-13(2)30)20(24(27)28)22(34-5)23(25)27/h15-24,29,32H,6-12H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+,22+,23-,24-,25+,26-,27+/m1/s1

> <INCHI_KEY>
XIMWMDPBJNUFIA-SASWHMJNSA-N

> <FORMULA>
C27H41NO8

> <MOLECULAR_WEIGHT>
507.624

> <EXACT_MASS>
507.283217284

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.23592515328242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-1.078660236666669

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.195626066643136

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.492626223714264

> <JCHEM_PKA_STRONGEST_BASIC>
9.703178503139403

> <JCHEM_POLAR_SURFACE_AREA>
114.76000000000003

> <JCHEM_REFRACTIVITY>
127.8209

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.357  -6.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.019  -4.660   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.046   0.772   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.755   2.225   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.485   1.654   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.399  -2.249   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.653  -1.277   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.083  -4.412   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.905  -5.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.444  -5.732   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.165  -7.116   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.596   1.610   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.905   2.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.692   4.156   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.332   2.052   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.935  -3.418   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.732  -3.515   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   35                                             
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   35   36                                             
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   25   31                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   13   26                                                  
CONECT   26   25   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   20   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32    5   12                                                  
CONECT   36   31    3   12                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₂₇H₄₁NO₈

Average Mass

507.6240 Da

Monoisotopic Mass

507.28322 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C27H41NO8/c1-6-28-11-25(12-29)8-7-18(32)27-16-9-15-17(33-4)10-26(36-14(3)31,19(16)21(15)35-13(2)30)20(24(27)28)22(34-5)23(25)27/h15-24,29,32H,6-12H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+,22+,23-,24-,25+,26-,27+/m1/s1

InChI Key

XIMWMDPBJNUFIA-SASWHMJNSA-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 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
1,3-aminoalcohol
Cyclic alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Azacycle
Ether
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary 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	1.06	ALOGPS
logP	-1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	9.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.82 m³·mol⁻¹	ChemAxon
Polarizability	54.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

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

163081509

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,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate (NP0150858)

MOL for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D MOL for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D SDF for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D-SDF for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

PDB for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D PDB for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

SMILES for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

INCHI for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

Structure for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)

3D Structure for NP0150858 ((1s,2r,3r,4s,5r,6s,8r,9r,10r,13s,16s,17r,18r)-4-(acetyloxy)-11-ethyl-16-hydroxy-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-8-yl acetate)