NP-MRD: Showing NP-Card for [(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate (NP0234399)

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Record Information

Version

2.0

Created at

2022-09-06 16:24:58 UTC

Updated at

2022-09-06 16:24:59 UTC

NP-MRD ID

NP0234399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate

Description

[(1R,3S,4S,5S,7S,8S,9S,13R)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]Hexadec-10-en-4-yl]methyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. [(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate is found in Taxus sumatrana. Based on a literature review very few articles have been published on [(1R,3S,4S,5S,7S,8S,9S,13R)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]Hexadec-10-en-4-yl]methyl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218252D          

 39 43  0  0  1  0            999 V2000
    5.4161    0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2568   -0.0401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2210   -0.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6330   -0.4189    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


  Mrv1652309062218252D          

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    3.3283    1.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9730    2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    2.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904    3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    3.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    3.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    3.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0588    3.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0467    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2218    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  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  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 14 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 11 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@]34[C@H](O)CC(C)=C3[C@@]2(O)C(=O)OC4(C)C)[C@]1(O)COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O10/c1-15-11-20(32)27-13-18-26(5,29(36,22(15)27)24(34)39-25(27,3)4)19(31)12-21(38-16(2)30)28(18,35)14-37-23(33)17-9-7-6-8-10-17/h6-10,18-21,31-32,35-36H,11-14H2,1-5H3/t18-,19-,20+,21-,26-,27-,28+,29+/m0/s1

> <INCHI_KEY>
CWCCCUSMNWPIFP-GVZIXZEJSA-N

> <FORMULA>
C29H36O10

> <MOLECULAR_WEIGHT>
544.597

> <EXACT_MASS>
544.230847359

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.44195969191327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,3S,4S,5S,7S,8S,9S,13R)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0^{1,10}.0^{3,8}]hexadec-10-en-4-yl]methyl benzoate

> <JCHEM_LOGP>
0.6237045233333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.809734883128876

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.391809670566053

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0230038299024775

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
136.00339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S,4S,5S,7S,8S,9S,13R)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0^{1,10}.0^{3,8}]hexadec-10-en-4-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      10.110   0.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.177   2.060   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.543   2.771   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.878   2.887   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.512   2.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.445   0.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.079  -0.075   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.013  -1.613   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.780   0.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.915  -0.782   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.838   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.806   3.426   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.268   3.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.130   2.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.610   2.643   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.824   1.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.662   4.182   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.215   4.707   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.789   6.187   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.645  -0.288   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.172  -1.735   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.107  -0.222   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.456  -1.618   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.066   0.913   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.133   2.452   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.407   2.418   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.168   3.653   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.213   3.002   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.550   4.392   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.994   4.329   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.534   4.316   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.315   5.643   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.557   6.984   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.855   5.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.637   6.958   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.176   6.945   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.935   5.604   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.154   4.277   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.614   4.290   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   20                                             
CONECT   10    9                                                            
CONECT   11    9   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18   25                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   14    9   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   13   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   11    5   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
[(1R,3S,4S,5S,7S,8S,9S,13R)-5-(Acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0,.0,]hexadec-10-en-4-yl]methyl benzoic acid	Generator

Chemical Formula

C₂₉H₃₆O₁₀

Average Mass

544.5970 Da

Monoisotopic Mass

544.23085 Da

IUPAC Name

[(1R,3S,4S,5S,7S,8S,9S,13R)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0^{1,10}.0^{3,8}]hexadec-10-en-4-yl]methyl benzoate

Traditional Name

[(1R,3S,4S,5S,7S,8S,9S,13R)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0^{1,10}.0^{3,8}]hexadec-10-en-4-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@]34[C@H](O)CC(C)=C3[C@@]2(O)C(=O)OC4(C)C)[C@]1(O)COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H36O10/c1-15-11-20(32)27-13-18-26(5,29(36,22(15)27)24(34)39-25(27,3)4)19(31)12-21(38-16(2)30)28(18,35)14-37-23(33)17-9-7-6-8-10-17/h6-10,18-21,31-32,35-36H,11-14H2,1-5H3/t18-,19-,20+,21-,26-,27-,28+,29+/m0/s1

InChI Key

CWCCCUSMNWPIFP-GVZIXZEJSA-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
Taxus sumatrana	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
Tricarboxylic acid or derivatives
Benzoyl
Delta valerolactone
Delta_valerolactone
Cyclitol or derivatives
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	0.62	ChemAxon
pKa (Strongest Acidic)	11.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	136 m³·mol⁻¹	ChemAxon
Polarizability	55.44 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	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

16755843

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate (NP0234399)

MOL for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)

3D MOL for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)

3D SDF for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)

3D-SDF for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)

PDB for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)

3D PDB for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)

SMILES for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)

INCHI for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)

Structure for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)

3D Structure for NP0234399 ([(1r,3s,4s,5s,7s,8s,9s,13r)-5-(acetyloxy)-4,7,9,13-tetrahydroxy-8,11,14,14-tetramethyl-16-oxo-15-oxatetracyclo[7.4.3.0¹,¹⁰.0³,⁸]hexadec-10-en-4-yl]methyl benzoate)