NP-MRD: Showing NP-Card for 4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate (NP0297645)

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Record Information

Version

2.0

Created at

2022-09-10 08:10:43 UTC

Updated at

2022-09-10 08:10:43 UTC

NP-MRD ID

NP0297645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate

Description

4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]Icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group. 4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]Icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161518282D          

 40 44  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004161518282D          

 40 44  0  0  0  0            999 V2000
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    7.0472   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   -0.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8499   -0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020   -1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488   -1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    2.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    2.2830    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 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
 23 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(O)(CCCC(C)(O)CO)C(=O)OC1C2C3=CC4=C(OCO4)C=C3CCN3CCCC23C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO10/c1-27(34,16-31)7-4-9-29(35,15-23(32)37-3)26(33)40-25-22(36-2)14-28-8-5-10-30(28)11-6-18-12-20-21(39-17-38-20)13-19(18)24(25)28/h12-14,24-25,31,34-35H,4-11,15-17H2,1-3H3

> <INCHI_KEY>
DNSQKRKBQQZTRY-UHFFFAOYSA-N

> <FORMULA>
C29H39NO10

> <MOLECULAR_WEIGHT>
561.628

> <EXACT_MASS>
561.25739646

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.74002844798972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.8377607126666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.043088759142552

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.085579845927755

> <JCHEM_PKA_STRONGEST_BASIC>
9.417784218750558

> <JCHEM_POLAR_SURFACE_AREA>
144.22

> <JCHEM_REFRACTIVITY>
143.61859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      13.356   6.384   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.835   6.141   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.285   4.702   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.257   3.507   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.765   4.458   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.794   5.653   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.822   6.849   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.989   6.625   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.745   8.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.940   9.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.697  10.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.176  10.394   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.218  10.881   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.453  12.158   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.649  13.129   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.599   4.682   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.160   5.232   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.842   3.162   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.647   2.190   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.730   0.653   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.059  -0.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.269   0.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.699   0.257   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.080   0.938   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.155  -0.165   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.438  -1.528   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.920  -1.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.710  -2.220   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.280  -1.649   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.226  -2.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.691  -2.648   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.831  -1.371   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.291  -1.385   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.802   0.075   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.909   0.818   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.293   0.098   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.322   1.294   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.159   2.586   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.604   4.023   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.083   4.262   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                                                       
CONECT    6    5    7    8   16                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   21   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   20   32   37                                             
CONECT   37   36   38                                                       
CONECT   38   37   19   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0,.0,.0,]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioic acid	Generator
4-Methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioic acid	Generator

Chemical Formula

C₂₉H₃₉NO₁₀

Average Mass

561.6280 Da

Monoisotopic Mass

561.25740 Da

IUPAC Name

4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate

Traditional Name

4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(O)(CCCC(C)(O)CO)C(=O)OC1C2C3=CC4=C(OCO4)C=C3CCN3CCCC23C=C1OC

InChI Identifier

InChI=1S/C29H39NO10/c1-27(34,16-31)7-4-9-29(35,15-23(32)37-3)26(33)40-25-22(36-2)14-28-8-5-10-30(28)11-6-18-12-20-21(39-17-38-20)13-19(18)24(25)28/h12-14,24-25,31,34-35H,4-11,15-17H2,1-3H3

InChI Key

DNSQKRKBQQZTRY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cephalotaxus alkaloids

Sub Class

Not Available

Direct Parent

Cephalotaxus alkaloids

Alternative Parents

Substituents

Cephalotaxine
Cephalotaxus alkaloid skeleton
Benzazepine
Benzodioxole
Azepine
Fatty acid ester
Fatty acid methyl ester
Aralkylamine
Dicarboxylic acid or derivatives
Fatty acyl
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Tertiary alcohol
Methyl ester
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Amine
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.43	ALOGPS
logP	0.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	9.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.22 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	143.62 m³·mol⁻¹	ChemAxon
Polarizability	58.74 Å³	ChemAxon
Number of Rings	5	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

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

85130417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate (NP0297645)

MOL for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)

3D MOL for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)

3D SDF for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)

3D-SDF for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)

PDB for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)

3D PDB for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)

SMILES for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)

INCHI for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)

Structure for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)

3D Structure for NP0297645 (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0²,⁶.0⁶,¹⁰.0¹⁵,¹⁹]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl 3-(4,5-dihydroxy-4-methylpentyl)-3-hydroxybutanedioate)