NP-MRD: Showing NP-Card for 2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid (NP0249712)

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Record Information

Version

2.0

Created at

2022-09-07 12:21:28 UTC

Updated at

2022-09-07 12:21:28 UTC

NP-MRD ID

NP0249712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid

Description

2-[19-(Acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]Henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. 2-[19-(Acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]Henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251507012D          

 38 42  0  0  0  0            999 V2000
    6.9684   -1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
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  7 33  1  0  0  0  0
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  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
  4 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004251507012D          

 38 42  0  0  0  0            999 V2000
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    1.2176    1.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119    2.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189    1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -1.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -2.0608    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 10 11  1  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
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  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
 24 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
  4 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(N1CC2=C3OC45CCC(OC(C)=O)C(C)(C)C4CCC(C)C5(C)CC3=C(O)C=C2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO7/c1-15(2)24(27(35)36)31-14-20-18(26(31)34)12-21(33)19-13-29(7)16(3)8-9-22-28(5,6)23(37-17(4)32)10-11-30(22,29)38-25(19)20/h12,15-16,22-24,33H,8-11,13-14H2,1-7H3,(H,35,36)

> <INCHI_KEY>
BVEXIWYXUHMACH-UHFFFAOYSA-N

> <FORMULA>
C30H41NO7

> <MOLECULAR_WEIGHT>
527.658

> <EXACT_MASS>
527.288302664

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.939921272138136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.876157065333335

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.054519200529716

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.198709784645316

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6701326415904845

> <JCHEM_POLAR_SURFACE_AREA>
113.36999999999999

> <JCHEM_REFRACTIVITY>
140.69640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      13.008  -1.978   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.929  -0.879   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.341   0.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.438  -1.264   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.359  -0.165   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.836  -0.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.149   0.987   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.666   1.399   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.200   0.935   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.756   0.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.178  -0.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.378  -1.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.156  -2.874   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.356  -4.401   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.133  -5.338   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.333  -6.865   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.711  -4.748   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.734  -2.284   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.399  -3.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.195  -2.216   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.534  -0.757   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.111  -0.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.089   1.360   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.134   2.297   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.934   3.824   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.556   1.707   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.273   3.220   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.702   2.803   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.281   2.891   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.380   3.969   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.996   5.461   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.864   3.557   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.249   2.066   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.614   1.354   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.993   2.040   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.025  -2.748   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.534  -3.132   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      11.104  -3.847   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   36                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   21   26                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   10   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   10   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    8   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    7   34                                                  
CONECT   34   33    5   35                                                  
CONECT   35   34                                                            
CONECT   36    4   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
2-[19-(Acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0,.0,.0,]henicosa-3,8,10-trien-6-yl]-3-methylbutanoate	Generator
2-[19-(Acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3,8,10-trien-6-yl]-3-methylbutanoate	Generator

Chemical Formula

C₃₀H₄₁NO₇

Average Mass

527.6580 Da

Monoisotopic Mass

527.28830 Da

IUPAC Name

2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid

Traditional Name

2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N1CC2=C3OC45CCC(OC(C)=O)C(C)(C)C4CCC(C)C5(C)CC3=C(O)C=C2C1=O)C(O)=O

InChI Identifier

InChI=1S/C30H41NO7/c1-15(2)24(27(35)36)31-14-20-18(26(31)34)12-21(33)19-13-29(7)16(3)8-9-22-28(5,6)23(37-17(4)32)10-11-30(22,29)38-25(19)20/h12,15-16,22-24,33H,8-11,13-14H2,1-7H3,(H,35,36)

InChI Key

BVEXIWYXUHMACH-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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Valine or derivatives
Alpha-amino acid or derivatives
Isoindolone
Isoindoline
Isoindole or derivatives
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Carboxylic acid
Ether
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
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	4.77	ALOGPS
logP	4.88	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.7 m³·mol⁻¹	ChemAxon
Polarizability	57.94 Å³	ChemAxon
Number of Rings	5	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

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

85400005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid (NP0249712)

MOL for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)

3D MOL for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)

3D SDF for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)

3D-SDF for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)

PDB for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)

3D PDB for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)

SMILES for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)

INCHI for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)

Structure for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)

3D Structure for NP0249712 (2-[19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]henicosa-3(11),4(8),9-trien-6-yl]-3-methylbutanoic acid)