NP-MRD: Showing NP-Card for 15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate (NP0306316)

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Record Information

Version

2.0

Created at

2022-09-10 22:43:02 UTC

Updated at

2022-09-10 22:43:02 UTC

NP-MRD ID

NP0306316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate

Description

15-Hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]Octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadec-4-en-10-yl acetate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate is found in Dunalia solanacea. 15-Hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]Octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadec-4-en-10-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507282D          

 38 44  0  0  0  0            999 V2000
    4.0880    4.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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M  END


  Mrv1533004171507282D          

 38 44  0  0  0  0            999 V2000
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    5.0373    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    3.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    2.9114    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
  4  5  1  0  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  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 10 24  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  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
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 38  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C2OC22CC=CC(=O)C2(C)C2CCC3(C)C(CCC3(O)C3CC4(C)CC3OC(=O)C4(C)O)C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O8/c1-15(31)36-22-21-16-9-12-29(35,18-13-25(2)14-19(18)37-24(33)28(25,5)34)26(16,3)11-8-17(21)27(4)20(32)7-6-10-30(27)23(22)38-30/h6-7,16-19,21-23,34-35H,8-14H2,1-5H3

> <INCHI_KEY>
MBHGSJBBPNCKQX-UHFFFAOYSA-N

> <FORMULA>
C30H40O8

> <MOLECULAR_WEIGHT>
528.642

> <EXACT_MASS>
528.272318248

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.38639715944917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.6344844033333326

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.883764623236189

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.189526946740836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1924316623065483

> <JCHEM_POLAR_SURFACE_AREA>
122.66000000000003

> <JCHEM_REFRACTIVITY>
135.01739999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.631   8.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.638   7.789   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.122   8.060   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.162   6.341   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.169   5.164   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.692   3.715   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.208   3.444   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.424   4.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.698   3.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.270   2.046   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.159   0.510   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.786   1.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.200   0.291   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.617  -0.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.691  -1.849   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.570   1.472   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.688   3.023   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.227   3.096   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.243   1.939   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.726   2.352   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.972   0.423   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.493   0.186   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.674  -0.947   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.731   1.996   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.403   0.610   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.738   0.818   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.222   1.089   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.699   2.538   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.183   2.809   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.707   1.361   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.191   1.632   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.714   0.183   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.675   1.903   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.151   3.351   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.144   4.528   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.660   4.257   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.137   5.706   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.653   5.435   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   28                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   24                                             
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   10    7   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    6   29                                                  
CONECT   29   28   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   29   37   38                                             
CONECT   37   36   38                                                       
CONECT   38   37    5   36                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Value	Source
15-Hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-4-en-10-yl acetic acid	Generator
15-Hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₀O₈

Average Mass

528.6420 Da

Monoisotopic Mass

528.27232 Da

IUPAC Name

15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate

Traditional Name

15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C2OC22CC=CC(=O)C2(C)C2CCC3(C)C(CCC3(O)C3CC4(C)CC3OC(=O)C4(C)O)C12

InChI Identifier

InChI=1S/C30H40O8/c1-15(31)36-22-21-16-9-12-29(35,18-13-25(2)14-19(18)37-24(33)28(25,5)34)26(16,3)11-8-17(21)27(4)20(32)7-6-10-30(27)23(22)38-30/h6-7,16-19,21-23,34-35H,8-14H2,1-5H3

InChI Key

MBHGSJBBPNCKQX-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

Species Name	Source	Reference
Saracha nigribaccata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Steroid ester
Estrane-skeleton
5,6-epoxysteroid
Caprolactone
Delta valerolactone
Delta_valerolactone
Oxepane
Cyclohexenone
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ketone
Lactone
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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
logP	2.48	ALOGPS
logP	2.63	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.02 m³·mol⁻¹	ChemAxon
Polarizability	56.39 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

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

73174457

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate (NP0306316)

MOL for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)

3D MOL for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)

3D SDF for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)

3D-SDF for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)

PDB for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)

3D PDB for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)

SMILES for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)

INCHI for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)

Structure for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)

3D Structure for NP0306316 (15-hydroxy-15-{4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl}-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-10-yl acetate)