NP-MRD: Showing NP-Card for n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid (NP0255077)

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Record Information

Version

2.0

Created at

2022-09-07 19:26:25 UTC

Updated at

2022-09-07 19:26:25 UTC

NP-MRD ID

NP0255077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid

Description

N-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-5-yl]-2-methylbut-2-enimidic acid belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid is found in Sarcococca saligna. N-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-5-yl]-2-methylbut-2-enimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241501052D          

 37 41  0  0  0  0            999 V2000
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004241501052D          

 37 41  0  0  0  0            999 V2000
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    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -2.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)NC1C(O)CC2(C)C3CCC4(C)C(CCC4C3CC3OC23C1OC(C)=O)C(C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48N2O5/c1-9-16(2)27(35)31-25-23(34)15-29(6)22-12-13-28(5)20(17(3)32(7)8)10-11-21(28)19(22)14-24-30(29,37-24)26(25)36-18(4)33/h9,17,19-26,34H,10-15H2,1-8H3,(H,31,35)

> <INCHI_KEY>
RRIHUBBCYOKLFC-UHFFFAOYSA-N

> <FORMULA>
C30H48N2O5

> <MOLECULAR_WEIGHT>
516.723

> <EXACT_MASS>
516.356322654

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.614228720868496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-5-(2-methylbut-2-enamido)-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-6-yl acetate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.269260280666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.627559946699265

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.060168791319345

> <JCHEM_PKA_STRONGEST_BASIC>
10.300221489234923

> <JCHEM_POLAR_SURFACE_AREA>
91.39999999999999

> <JCHEM_REFRACTIVITY>
142.38719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-5-(2-methylbut-2-enamido)-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.912  -2.895   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.396  -2.624   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.927  -5.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.105  -4.708   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.365  -2.082   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.682   0.815   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.137  -4.166   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.621  -4.437   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.614  -5.614   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.090  -7.062   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      12.741   0.499   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      13.686   1.715   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.321  -0.927   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   27                                             
CONECT   13   12                                                            
CONECT   14   12   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   22                                             
CONECT   18   17                                                            
CONECT   19   17   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22   14   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   12   25   28                                             
CONECT   28   27    8   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
N-[6-(Acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-5-yl]-2-methylbut-2-enimidate	Generator
N-[6-(Acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidate	Generator

Chemical Formula

C₃₀H₄₈N₂O₅

Average Mass

516.7230 Da

Monoisotopic Mass

516.35632 Da

IUPAC Name

15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-5-(2-methylbut-2-enamido)-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-6-yl acetate

Traditional Name

15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-5-(2-methylbut-2-enamido)-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)NC1C(O)CC2(C)C3CCC4(C)C(CCC4C3CC3OC23C1OC(C)=O)C(C)N(C)C

InChI Identifier

InChI=1S/C30H48N2O5/c1-9-16(2)27(35)31-25-23(34)15-29(6)22-12-13-28(5)20(17(3)32(7)8)10-11-21(28)19(22)14-24-30(29,37-24)26(25)36-18(4)33/h9,17,19-26,34H,10-15H2,1-8H3,(H,31,35)

InChI Key

RRIHUBBCYOKLFC-UHFFFAOYSA-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
Sarcococca saligna	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Pregnane-skeleton
5,6-epoxysteroid
Oxepane
Cyclic alcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxide
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	3.72	ALOGPS
logP	3.27	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.39 m³·mol⁻¹	ChemAxon
Polarizability	58.61 Å³	ChemAxon
Number of Rings	5	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

85244783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid (NP0255077)

MOL for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)

3D MOL for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)

3D SDF for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)

3D-SDF for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)

PDB for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)

3D PDB for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)

SMILES for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)

INCHI for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)

Structure for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)

3D Structure for NP0255077 (n-[6-(acetyloxy)-15-[1-(dimethylamino)ethyl]-4-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-5-yl]-2-methylbut-2-enimidic acid)