NP-MRD: Showing NP-Card for ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate (NP0313328)

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Record Information

Version

2.0

Created at

2022-09-11 10:47:25 UTC

Updated at

2022-09-11 10:47:26 UTC

NP-MRD ID

NP0313328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate

Description

CHEMBL3235614 belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate is found in Clausena emarginata. Based on a literature review very few articles have been published on CHEMBL3235614.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212472D          

 41 45  0  0  1  0            999 V2000
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    7.8813   -2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9612   -2.5450    0.0000 O   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


  Mrv1652309112212472D          

 41 45  0  0  1  0            999 V2000
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    8.6747   -7.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5314   -7.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -6.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8565   -7.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -5.9332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3684   -5.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5117   -4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0004   -6.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572   -6.9938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6324   -6.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4892   -7.5241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2644   -7.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4918   -6.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3163   -6.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5985   -7.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9484   -7.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -8.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5707   -8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -9.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9387   -8.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3067   -7.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0819   -7.2759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12  7  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 22  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  1  1  0  0  0
 39 41  1  0  0  0  0
 28 41  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](CC(=O)[C@]2(C)[C@@H]1[C@@H](O)C[C@@]1(C)[C@@H](OC(=O)[C@H]3O[C@@]213)C1=COC=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O11/c1-8-38-21(34)12-20(39-15(2)31)28(6)18(26(3,4)36)11-19(33)29(7)22(28)17(32)13-27(5)23(16-9-10-37-14-16)40-25(35)24-30(27,29)41-24/h9-10,14,17-18,20,22-24,32,36H,8,11-13H2,1-7H3/t17-,18-,20-,22+,23-,24+,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
WOIPTRVZUMZNCI-ANNBEMHLSA-N

> <FORMULA>
C30H40O11

> <MOLECULAR_WEIGHT>
576.639

> <EXACT_MASS>
576.257062108

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.746468873062724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (3S)-3-(acetyloxy)-3-[(1R,2R,5R,6R,7R,8S,10S,11R,14S)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoate

> <JCHEM_LOGP>
1.5468502246666644

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.240044506409749

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.625449521126196

> <JCHEM_PKA_STRONGEST_BASIC>
-2.785545765205004

> <JCHEM_POLAR_SURFACE_AREA>
162.1

> <JCHEM_REFRACTIVITY>
140.20850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (3S)-3-(acetyloxy)-3-[(1R,2R,5R,6R,7R,8S,10S,11R,14S)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       9.798  -6.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.338  -6.084   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.108  -7.418   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.648  -7.418   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.418  -6.084   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.418  -8.752   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.958  -8.752   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.728  -7.418   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.958  -6.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.712  -5.179   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.728  -4.751   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.728 -10.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.907  -9.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.280 -10.612   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.101  -9.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.921  -8.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.111 -10.802   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.728  -8.128   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.013 -12.129   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.193 -13.119   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.925 -14.635   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.640 -12.592   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.532 -13.662   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.907 -11.075   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.354 -10.549   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.622  -9.032   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      20.534 -11.538   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.267 -13.055   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.714 -12.528   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.446 -14.045   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.894 -13.518   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.318 -12.038   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.857 -11.984   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.384 -13.431   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      24.170 -14.379   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.179 -15.562   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.732 -16.088   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.464 -17.605   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.552 -15.098   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.372 -14.108   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.820 -13.582   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14   24                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   41                                             
CONECT   23   22                                                            
CONECT   24   22   12   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   41                                             
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
CONECT   36   30   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39   41                                                       
CONECT   41   40   39   28   22                                             
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₁

Average Mass

576.6390 Da

Monoisotopic Mass

576.25706 Da

IUPAC Name

ethyl (3S)-3-(acetyloxy)-3-[(1R,2R,5R,6R,7R,8S,10S,11R,14S)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCOC(=O)C[C@H](OC(C)=O)[C@@]1(C)[C@@H](CC(=O)[C@]2(C)[C@@H]1[C@@H](O)C[C@@]1(C)[C@@H](OC(=O)[C@H]3O[C@@]213)C1=COC=C1)C(C)(C)O

InChI Identifier

InChI=1S/C30H40O11/c1-8-38-21(34)12-20(39-15(2)31)28(6)18(26(3,4)36)11-19(33)29(7)22(28)17(32)13-27(5)23(16-9-10-37-14-16)40-25(35)24-30(27,29)41-24/h9-10,14,17-18,20,22-24,32,36H,8,11-13H2,1-7H3/t17-,18-,20-,22+,23-,24+,27-,28+,29+,30+/m0/s1

InChI Key

WOIPTRVZUMZNCI-ANNBEMHLSA-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
Clausena emarginata	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
Hydroxysteroid
11-oxosteroid
Oxosteroid
2-oxosteroid
17-hydroxysteroid
7-beta-hydroxysteroid
7-hydroxysteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta valerolactone
Dioxepane
1,4-dioxepane
Fatty acid ester
Delta_valerolactone
Fatty acyl
Pyran
Oxane
Tertiary alcohol
Heteroaromatic compound
Cyclic alcohol
Furan
Lactone
Ketone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Oxirane
Ether
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
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	1.55	ChemAxon
pKa (Strongest Acidic)	14.63	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	162.1 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.21 m³·mol⁻¹	ChemAxon
Polarizability	58.75 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

34237211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86302658

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate (NP0313328)

MOL for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D MOL for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D SDF for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D-SDF for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

PDB for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D PDB for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

SMILES for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

INCHI for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

Structure for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)

3D Structure for NP0313328 (ethyl (3s)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,8s,10s,11s,14s)-11-(furan-3-yl)-8-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoate)