NP-MRD: Showing NP-Card for 7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate (NP0149766)

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Record Information

Version

2.0

Created at

2022-09-02 05:42:12 UTC

Updated at

2022-09-02 05:42:12 UTC

NP-MRD ID

NP0149766

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate

Description

7,19-Dimethyl (1R,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]Octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate is found in Rubia oncotricha. Based on a literature review very few articles have been published on 7,19-dimethyl (1R,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]Octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207422D          

 41 47  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022207422D          

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    4.7683   -1.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -2.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -4.2796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8210   -5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -5.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -4.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -4.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -3.5269    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18  6  1  6  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 20 34  2  0  0  0  0
 29 34  1  0  0  0  0
 21 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 17 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2[C@@H]3OC4=C5C=CC=CC5=C(O)C(C(=O)OC)=C4[C@H]4C(=O)OC(C)(C)[C@]34OC2=C2C=CC=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31+/m0/s1

> <INCHI_KEY>
XKMQEXKAMXHKQU-QABAHCOQSA-N

> <FORMULA>
C31H24O10

> <MOLECULAR_WEIGHT>
556.523

> <EXACT_MASS>
556.136946973

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
57.19803501281808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,19-dimethyl (1R,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0^{1,5}.0^{6,15}.0^{9,14}.0^{18,27}.0^{21,26}]octacosa-6,8,10,12,14,18,20,22,24,26-decaene-7,19-dicarboxylate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
6.022992395666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.940596662131716

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.337072855075082

> <JCHEM_PKA_STRONGEST_BASIC>
-4.351510840397528

> <JCHEM_POLAR_SURFACE_AREA>
137.82

> <JCHEM_REFRACTIVITY>
143.02339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,19-dimethyl (1R,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0^{1,5}.0^{6,15}.0^{9,14}.0^{18,27}.0^{21,26}]octacosa-6,8,10,12,14,18,20,22,24,26-decaene-7,19-dicarboxylate

> <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       3.253   0.375   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.137  -0.686   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.497  -2.183   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.974  -2.619   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.381  -3.244   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.742  -4.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.625  -5.802   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.852  -5.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.968  -6.426   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.445  -5.990   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.805  -4.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.689  -3.432   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.212  -3.868   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.096  -2.807   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.456  -1.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.289  -7.191   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.816  -6.989   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.096  -5.475   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.547  -4.960   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.719  -5.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.439  -7.474   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.611  -8.473   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.331  -9.987   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.880 -10.502   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.503 -10.987   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.954 -10.472   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.062  -7.958   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.234  -8.957   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.342  -6.443   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.793  -5.928   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.073  -4.414   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.901  -3.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.449  -3.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.170  -5.444   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.988  -7.989   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.399  -9.412   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.205 -10.724   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.864  -9.292   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.503  -7.795   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.025  -7.981   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.552  -6.584   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   14                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18   35   39                                             
CONECT   18   17    6   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   20   29                                                  
CONECT   35   21   17   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   17   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Value	Source
7,19-Dimethyl (1R,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0,.0,.0,.0,.0,]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylic acid	Generator

Chemical Formula

C₃₁H₂₄O₁₀

Average Mass

556.5230 Da

Monoisotopic Mass

556.13695 Da

IUPAC Name

7,19-dimethyl (1R,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0^{1,5}.0^{6,15}.0^{9,14}.0^{18,27}.0^{21,26}]octacosa-6,8,10,12,14,18,20,22,24,26-decaene-7,19-dicarboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2[C@@H]3OC4=C5C=CC=CC5=C(O)C(C(=O)OC)=C4[C@H]4C(=O)OC(C)(C)[C@]34OC2=C2C=CC=CC2=C1O

InChI Identifier

InChI=1S/C31H24O10/c1-30(2)31-21(29(36)41-30)17-18(27(34)37-3)22(32)13-9-5-7-11-15(13)24(17)39-26(31)20-19(28(35)38-4)23(33)14-10-6-8-12-16(14)25(20)40-31/h5-12,21,26,32-33H,1-4H3/t21-,26-,31+/m0/s1

InChI Key

XKMQEXKAMXHKQU-QABAHCOQSA-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
Rubia oncotricha	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
6-hydroxysteroid
Hydroxysteroid
16-oxasteroid
Naphthopyran
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Naphthofuran
1-naphthol
Chromane
Benzopyran
Naphthalene
Salicylic acid or derivatives
1-benzopyran
Tricarboxylic acid or derivatives
Coumaran
Alkyl aryl ether
Pyran
Benzenoid
Gamma butyrolactone
Vinylogous acid
Tetrahydrofuran
Methyl ester
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
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	3.95	ALOGPS
logP	6.02	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	9.34	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.02 m³·mol⁻¹	ChemAxon
Polarizability	57.2 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

163195528

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate (NP0149766)

MOL for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)

3D MOL for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)

3D SDF for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)

3D-SDF for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)

PDB for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)

3D PDB for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)

SMILES for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)

INCHI for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)

Structure for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)

3D Structure for NP0149766 (7,19-dimethyl (1r,5r,17s)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.0¹,⁵.0⁶,¹⁵.0⁹,¹⁴.0¹⁸,²⁷.0²¹,²⁶]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate)