NP-MRD: Showing NP-Card for 15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate (NP0208873)

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Record Information

Version

2.0

Created at

2022-09-05 06:03:33 UTC

Updated at

2022-09-05 06:03:34 UTC

NP-MRD ID

NP0208873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate

Description

15-(Acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]Henicosa-4(21),5(9),10,16,19-pentaen-12-yl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. 15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate is found in Kadsura coccinea and Kadsura heteroclita. 15-(Acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]Henicosa-4(21),5(9),10,16,19-pentaen-12-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171506252D          

 42 47  0  0  0  0            999 V2000
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 10 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171506252D          

 42 47  0  0  0  0            999 V2000
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    3.3934    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    2.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523    1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    0.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249   -0.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5772    0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9520   -0.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -1.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970   -0.1658    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  2  0  0  0  0
 17 42  2  0  0  0  0
  7 42  1  0  0  0  0
 10 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C23COC4=C5OCOC5=CC(C(OC(=O)C5=CC=CC=C5)C(C)C(C)(O)C(OC(C)=O)C2=CC1=O)=C34

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O11/c1-15-23(42-29(34)17-9-7-6-8-10-17)18-11-21-25(40-14-39-21)26-22(18)31(13-38-26)19(27(30(15,3)35)41-16(2)32)12-20(33)24(36-4)28(31)37-5/h6-12,15,23,27,35H,13-14H2,1-5H3

> <INCHI_KEY>
QBXDGQPGIRDVGF-UHFFFAOYSA-N

> <FORMULA>
C31H30O11

> <MOLECULAR_WEIGHT>
578.57

> <EXACT_MASS>
578.178811786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.32600815656929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.2134295733333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.359732462240888

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.465652251766894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3914907980821107

> <JCHEM_POLAR_SURFACE_AREA>
136.05

> <JCHEM_REFRACTIVITY>
147.75830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.112  -5.122   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.127  -4.208   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.044  -2.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.657  -1.937   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.123  -2.408   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.449  -3.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.943  -0.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.895  -2.280   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.345  -2.800   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.220  -1.626   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.760  -1.593   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.815  -2.714   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.208  -2.058   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.013  -0.530   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.500  -0.243   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.702   1.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.162   1.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.731   2.519   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.932   3.483   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.698   5.005   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.263   5.563   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.899   5.969   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.665   7.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.866   8.455   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.301   7.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.535   6.374   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.334   5.411   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.381   3.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.549   4.791   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.098   2.829   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.131   4.369   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.593   3.195   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.838   1.479   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.369   1.647   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.280   0.405   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.660  -1.005   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.811   0.573   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.408   0.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.777  -0.827   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.604  -2.383   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.734  -3.429   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.421  -0.309   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8   38   42                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   18   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33    7   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39    3   41                                                  
CONECT   41   40                                                            
CONECT   42   17    7   10                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
15-(Acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0,.0,.0,]henicosa-4(21),5(9),10,16,19-pentaen-12-yl benzoic acid	Generator
15-(Acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,19-pentaen-12-yl benzoic acid	Generator

Chemical Formula

C₃₁H₃₀O₁₁

Average Mass

578.5700 Da

Monoisotopic Mass

578.17881 Da

IUPAC Name

15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate

Traditional Name

15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C23COC4=C5OCOC5=CC(C(OC(=O)C5=CC=CC=C5)C(C)C(C)(O)C(OC(C)=O)C2=CC1=O)=C34

InChI Identifier

InChI=1S/C31H30O11/c1-15-23(42-29(34)17-9-7-6-8-10-17)18-11-21-25(40-14-39-21)26-22(18)31(13-38-26)19(27(30(15,3)35)41-16(2)32)12-20(33)24(36-4)28(31)37-5/h6-12,15,23,27,35H,13-14H2,1-5H3

InChI Key

QBXDGQPGIRDVGF-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
Kadsura coccinea	LOTUS Database	35616633
Kadsura heteroclita	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzodioxole
Coumaran
Benzoyl
Alkyl aryl ether
Dicarboxylic acid or derivatives
Tertiary alcohol
Vinylogous ester
Ketone
Carboxylic acid ester
Cyclic ketone
Acetal
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	3.21	ALOGPS
logP	2.21	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	136.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.76 m³·mol⁻¹	ChemAxon
Polarizability	57.33 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate (NP0208873)

MOL for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)

3D MOL for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)

3D SDF for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)

3D-SDF for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)

PDB for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)

3D PDB for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)

SMILES for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)

INCHI for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)

Structure for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)

3D Structure for NP0208873 (15-(acetyloxy)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4,9,11(21),16,19-pentaen-12-yl benzoate)