NP-MRD: Showing NP-Card for (1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate (NP0158890)

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Record Information

Version

2.0

Created at

2022-09-02 16:33:15 UTC

Updated at

2022-09-02 16:33:15 UTC

NP-MRD ID

NP0158890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate

Description

CHEMBL447897 belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on CHEMBL447897.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218332D          

 43 45  0  0  1  0            999 V2000
    3.6294    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    2.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 20 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022218332D          

 43 45  0  0  1  0            999 V2000
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    4.6132   -0.0608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2007   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -1.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382   -0.0608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8507    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6757   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -1.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    2.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9632    2.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    3.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.0826    0.0000 C   0  0  1  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
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 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
 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 21 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43  2  1  1  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1=CO[C@@H](OC(C)=O)[C@@H]2[C@@H]1CC\C(C)=C\[C@@H](OC(=O)C1=CC=CC=C1)[C@@H](O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16+/t25-,27-,28-,29+,30+,31+,33+/m1/s1

> <INCHI_KEY>
BQOJFPTWLOFINV-MHGZBKNESA-N

> <FORMULA>
C33H40O10

> <MOLECULAR_WEIGHT>
596.673

> <EXACT_MASS>
596.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.4910793514134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,9R,10S,11aR)-1-(acetyloxy)-4-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-9-yl benzoate

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
4.162379380666668

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.528605350561417

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4423880196644356

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
157.08750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,9R,10S,11aR)-1-(acetyloxy)-4-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11aH-cyclonona[c]pyran-9-yl benzoate

> <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       6.775   6.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.109   5.404   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.288   6.394   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.762   7.841   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.828   6.394   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.818   7.574   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.292   9.021   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.775   9.288   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.281  10.201   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.755  11.648   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.745  12.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.261  12.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.788  11.113   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.798   9.933   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.096   4.877   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.275   3.888   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.792   4.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.505   2.554   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.058   2.027   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.611   2.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.841   1.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.611  -0.113   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.841  -1.447   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.611  -2.781   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.841  -4.114   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.151  -2.781   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.151  -0.113   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.921   1.220   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.461   1.220   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.231   2.554   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.231  -0.113   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.921  -1.447   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.461  -1.447   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.868  -0.821   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.231  -2.781   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.301   1.220   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.531   2.554   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.301   3.888   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.531   5.221   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.991   5.221   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.221   3.888   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.221   6.555   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.841   3.888   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   43                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   21   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38    2   20                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₀

Average Mass

596.6730 Da

Monoisotopic Mass

596.26215 Da

IUPAC Name

(1S,4aS,9R,10S,11aR)-1-(acetyloxy)-4-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11H,11aH-cyclonona[c]pyran-9-yl benzoate

Traditional Name

(1S,4aS,9R,10S,11aR)-1-(acetyloxy)-4-[(1S,2R)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1H,4aH,5H,6H,9H,10H,11aH-cyclonona[c]pyran-9-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C1=CO[C@@H](OC(C)=O)[C@@H]2[C@@H]1CC\C(C)=C\[C@@H](OC(=O)C1=CC=CC=C1)[C@@H](O)C2=C

InChI Identifier

InChI=1S/C33H40O10/c1-18(2)15-28(40-21(5)34)31(41-22(6)35)26-17-39-33(42-23(7)36)29-20(4)30(37)27(16-19(3)13-14-25(26)29)43-32(38)24-11-9-8-10-12-24/h8-12,15-17,25,27-31,33,37H,4,13-14H2,1-3,5-7H3/b19-16+/t25-,27-,28-,29+,30+,31+,33+/m1/s1

InChI Key

BQOJFPTWLOFINV-MHGZBKNESA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Aromatic monoterpenoid
Benzoate ester
Bicyclic monoterpenoid
Monoterpenoid
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	3.01	ALOGPS
logP	4.16	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.53	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	157.09 m³·mol⁻¹	ChemAxon
Polarizability	62.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	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

9759948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11585183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate (NP0158890)

MOL for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D MOL for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D SDF for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D-SDF for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

PDB for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D PDB for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

SMILES for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

INCHI for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

Structure for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)

3D Structure for NP0158890 ((1s,4as,9r,10s,11ar)-1-(acetyloxy)-4-[(1s,2r)-1,2-bis(acetyloxy)-4-methylpent-3-en-1-yl]-10-hydroxy-7-methyl-11-methylidene-1h,4ah,5h,6h,9h,10h,11ah-cyclonona[c]pyran-9-yl benzoate)