NP-MRD: Showing NP-Card for (2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate (NP0233879)

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Record Information

Version

2.0

Created at

2022-09-06 15:38:41 UTC

Updated at

2022-09-06 15:38:41 UTC

NP-MRD ID

NP0233879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate

Description

(2S,3R,5R)-2-[(1S,2R,5S,7S,9R,11S,12S,15R,16S)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. (2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate is found in Lobophytum depressum. Based on a literature review very few articles have been published on (2S,3R,5R)-2-[(1S,2R,5S,7S,9R,11S,12S,15R,16S)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217382D          

 38 42  0  0  1  0            999 V2000
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  5 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062217382D          

 38 42  0  0  1  0            999 V2000
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    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3319    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    1.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2038    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    2.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    2.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646   -1.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6805   -2.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    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  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 15 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 35 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O6/c1-18(29(5,6)35)15-27(37-21(4)34)19(2)24-9-10-25-23-16-28-32(38-28)17-22(36-20(3)33)11-14-31(32,8)26(23)12-13-30(24,25)7/h18-19,22-28,35H,9-17H2,1-8H3/t18-,19+,22+,23+,24-,25+,26+,27-,28-,30-,31-,32-/m1/s1

> <INCHI_KEY>
AYVRWZDFDLTZNV-YVBFSCSXSA-N

> <FORMULA>
C32H52O6

> <MOLECULAR_WEIGHT>
532.762

> <EXACT_MASS>
532.376389394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.88911100786642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5R)-2-[(1S,2R,5S,7S,9R,11S,12S,15R,16S)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate

> <JCHEM_LOGP>
4.84051887133333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.073132533217215

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7668118299707904

> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001

> <JCHEM_REFRACTIVITY>
145.30559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5R)-2-[(1S,2R,5S,7S,9R,11S,12S,15R,16S)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate

> <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       0.105  -4.708   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.404  -3.802   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.741   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.686   1.715   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.106   3.142   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.580   3.352   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.051   4.357   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.267   3.412   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.835   5.303   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.996   5.573   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.321  -0.927   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.847  -1.138   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.792   0.078   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.427  -2.564   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.137  -4.166   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.144  -2.988   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   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   37                                             
CONECT    9    8                                                            
CONECT   10    8   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   18                                             
CONECT   14   13                                                            
CONECT   15   13   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29   21   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   15   10   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   37                                                       
CONECT   37   36   35    8   38                                             
CONECT   38   37    5                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,5R)-2-[(1S,2R,5S,7S,9R,11S,12S,15R,16S)-5-(Acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₆

Average Mass

532.7620 Da

Monoisotopic Mass

532.37639 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H](OC(C)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)(C)O

InChI Identifier

InChI=1S/C32H52O6/c1-18(29(5,6)35)15-27(37-21(4)34)19(2)24-9-10-25-23-16-28-32(38-28)17-22(36-20(3)33)11-14-31(32,8)26(23)12-13-30(24,25)7/h18-19,22-28,35H,9-17H2,1-8H3/t18-,19+,22+,23+,24-,25+,26+,27-,28-,30-,31-,32-/m1/s1

InChI Key

AYVRWZDFDLTZNV-YVBFSCSXSA-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
Lobophytum depressum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Steroid ester
5,6-epoxysteroid
Oxepane
Dicarboxylic acid or derivatives
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

163026094

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate (NP0233879)

MOL for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D MOL for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D SDF for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D-SDF for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)

PDB for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D PDB for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)

SMILES for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)

INCHI for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)

Structure for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D Structure for NP0233879 ((2s,3r,5r)-2-[(1s,2r,5s,7s,9r,11s,12s,15r,16s)-5-(acetyloxy)-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-15-yl]-6-hydroxy-5,6-dimethylheptan-3-yl acetate)