NP-MRD: Showing NP-Card for (1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate (NP0288515)

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Record Information

Version

2.0

Created at

2022-09-09 18:14:44 UTC

Updated at

2022-09-09 18:14:44 UTC

NP-MRD ID

NP0288515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate

Description

(1R,2R,13S,14S,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]Hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. (1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate is found in Penicillium herquei. Based on a literature review very few articles have been published on (1R,2R,13S,14S,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]Hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220142D          

 40 46  0  0  1  0            999 V2000
    1.5864    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309092220142D          

 40 46  0  0  1  0            999 V2000
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   -0.2246    1.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618    1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  6  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  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  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 20 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 35 33  1  6  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0288515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]12[C@@H]3[C@@H](OC(C)=O)[C@]4(COC(=O)C5=C(O)C=C(C)C(C3=O)=C45)[C@H]1C(=O)C1=COC(=O)C3=C(O)C=C(C)C2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3/t21-,24+,25+,28-,29+/m0/s1

> <INCHI_KEY>
WBQDAYWQELBEPU-FTAQWXBTSA-N

> <FORMULA>
C29H22O11

> <MOLECULAR_WEIGHT>
546.484

> <EXACT_MASS>
546.116211528

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.06977743652469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,13S,14S,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate

> <JCHEM_LOGP>
3.638080272333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.111553983413136

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.989877736572929

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1856419493741335

> <JCHEM_POLAR_SURFACE_AREA>
162.73000000000002

> <JCHEM_REFRACTIVITY>
135.40799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,13S,14S,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.961   5.475   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.706   4.003   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.967   2.307   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.423   2.810   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.715   4.322   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.869   5.973   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.170   4.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.334   3.816   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.758   4.553   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.042   2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.205   1.295   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.790   1.501   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.913  -0.217   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.458  -0.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.294   0.289   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.586   1.801   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.839  -0.214   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.316  -1.752   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.675   0.794   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.043   0.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.463  -1.178   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.491  -2.367   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.032  -2.107   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.778  -3.524   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.568  -0.628   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.111  -0.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.265  -1.590   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.721   0.948   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.794   2.204   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.019   3.575   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.231   2.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.393   0.608   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.914   3.315   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.953   4.951   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.520   3.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.210   1.739   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.669   2.223   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.419   3.688   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.982   3.473   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.043   5.238   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19   35                                             
CONECT    4    3    5   16                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15    4   10                                                  
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    3   20                                                  
CONECT   20   19   21   32   36                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   25   20                                                  
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    3   36                                                  
CONECT   36   35   20   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,13S,14S,24R)-9,19-Dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1,.1,.0,.0,.0,]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetic acid	Generator

Chemical Formula

C₂₉H₂₂O₁₁

Average Mass

546.4840 Da

Monoisotopic Mass

546.11621 Da

IUPAC Name

(1R,2R,13S,14S,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@]12[C@@H]3[C@@H](OC(C)=O)[C@]4(COC(=O)C5=C(O)C=C(C)C(C3=O)=C45)[C@H]1C(=O)C1=COC(=O)C3=C(O)C=C(C)C2=C13

InChI Identifier

InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3/t21-,24+,25+,28-,29+/m0/s1

InChI Key

WBQDAYWQELBEPU-FTAQWXBTSA-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
Penicillium herquei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isocoumarins and derivatives

Sub Class

Not Available

Direct Parent

Isocoumarins and derivatives

Alternative Parents

Substituents

Isocoumarin
Benzopyran
Isochromane
Tetralin
2-benzopyran
Aryl ketone
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Dicarboxylic acid or derivatives
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	3.64	ChemAxon
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.41 m³·mol⁻¹	ChemAxon
Polarizability	51.07 Å³	ChemAxon
Number of Rings	7	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

8657974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10482567

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate (NP0288515)

MOL for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)

3D MOL for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)

3D SDF for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)

3D-SDF for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)

PDB for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)

3D PDB for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)

SMILES for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)

INCHI for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)

Structure for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)

3D Structure for NP0288515 ((1r,2r,13s,14s,24r)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl acetate)