NP-MRD: Showing NP-Card for (2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate (NP0218270)

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Record Information

Version

2.0

Created at

2022-09-05 18:53:01 UTC

Updated at

2022-09-05 18:53:01 UTC

NP-MRD ID

NP0218270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate

Description

CHEMBL4066754 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate is found in Chloranthus holostegius. Based on a literature review very few articles have been published on CHEMBL4066754.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220532D          

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M  END

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M  END


  Mrv1652309052220532D          

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    1.5330    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -0.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7388    1.8980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4593    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    2.0441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5744    1.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1346    1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    1.2900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.0035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1047    0.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -0.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -1.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -0.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  2  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 14 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  6  0  0  0
 23 25  1  0  0  0  0
 26 25  1  1  0  0  0
 20 26  1  0  0  0  0
  6 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 21 41  1  0  0  0  0
 34 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@H]2C(=C)[C@H]3C[C@H]3[C@]2(C)[C@@H]2C[C@]3(O)[C@H]4C[C@H]4[C@@]4(C)C3=C(C3=C(C)C(=O)O[C@]3(O)C4=O)[C@@]22OC(=O)C(C)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O9/c1-10-14-7-15(14)28(5)18-9-30(37)17-8-16(17)29(6)24(30)22(19-11(2)26(35)41-32(19,38)27(29)36)31(18)21(12(3)25(34)40-31)23(20(10)28)39-13(4)33/h14-18,20,23,37-38H,1,7-9H2,2-6H3/t14-,15-,16-,17+,18+,20-,23-,28-,29+,30+,31-,32+/m1/s1

> <INCHI_KEY>
AQQLLRBUYPUUAM-OXPAMQGXSA-N

> <FORMULA>
C32H32O9

> <MOLECULAR_WEIGHT>
560.599

> <EXACT_MASS>
560.20463261

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.10495478459775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S,22S)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,27}.0^{22,26}]heptacosa-1(27),5,25-trien-7-yl acetate

> <JCHEM_LOGP>
1.932501978999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.902995318170174

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50291152413095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.280110911039679

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
140.9639

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S,22S)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,27}.0^{22,26}]heptacosa-1(27),5,25-trien-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.703  -4.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.336  -3.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.330  -2.192   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.057  -0.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.518  -0.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.023  -1.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.295   0.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.910  -2.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.523  -3.456   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.410  -4.992   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.684  -5.858   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.071  -5.187   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.571  -7.393   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.250  -2.590   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.246  -2.958   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.828  -4.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.058  -1.649   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.593  -1.536   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.228  -0.615   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.362  -1.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.089  -0.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.201   1.347   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.588   2.017   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.897   2.829   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.862   1.152   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.749  -0.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.379   3.543   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.857   4.992   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.137   3.816   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.072   2.213   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.118   3.343   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.459   1.542   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.732   2.408   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.572   0.007   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.929   0.734   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.788  -0.937   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.267  -2.386   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.132  -3.660   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.728  -2.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.784  -3.555   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.298  -0.859   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    4    3    6                                                  
CONECT    6    5    7    8   26                                             
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   21   26                                             
CONECT   21   20   22   41                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24   25   27                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20    6                                                  
CONECT   27   23   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27   30                                                  
CONECT   30   29   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   41                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   21   34                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂O₉

Average Mass

560.5990 Da

Monoisotopic Mass

560.20463 Da

IUPAC Name

(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S,22S)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0^{2,6}.0^{2,14}.0^{8,13}.0^{10,12}.0^{17,19}.0^{20,27}.0^{22,26}]heptacosa-1(27),5,25-trien-7-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@H]2C(=C)[C@H]3C[C@H]3[C@]2(C)[C@@H]2C[C@]3(O)[C@H]4C[C@H]4[C@@]4(C)C3=C(C3=C(C)C(=O)O[C@]3(O)C4=O)[C@@]22OC(=O)C(C)=C12

InChI Identifier

InChI=1S/C32H32O9/c1-10-14-7-15(14)28(5)18-9-30(37)17-8-16(17)29(6)24(30)22(19-11(2)26(35)41-32(19,38)27(29)36)31(18)21(12(3)25(34)40-31)23(20(10)28)39-13(4)33/h14-18,20,23,37-38H,1,7-9H2,2-6H3/t14-,15-,16-,17+,18+,20-,23-,28-,29+,30+,31-,32+/m1/s1

InChI Key

AQQLLRBUYPUUAM-OXPAMQGXSA-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
Chloranthus holostegius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Naphthofuran
Tricarboxylic acid or derivatives
Cyclohexenone
Alpha-acyloxy ketone
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	1.93	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.96 m³·mol⁻¹	ChemAxon
Polarizability	56.1 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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

76784760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137634146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate (NP0218270)

MOL for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D MOL for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D SDF for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D-SDF for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

PDB for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D PDB for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

SMILES for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

INCHI for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

Structure for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)

3D Structure for NP0218270 ((2s,7r,8s,10s,12r,13s,14s,16s,17s,19r,20s,22s)-16,22-dihydroxy-5,13,20,25-tetramethyl-9-methylidene-4,21,24-trioxo-3,23-dioxanonacyclo[14.10.1.0²,⁶.0²,¹⁴.0⁸,¹³.0¹⁰,¹².0¹⁷,¹⁹.0²⁰,²⁷.0²²,²⁶]heptacosa-1(27),5,25-trien-7-yl acetate)