NP-MRD: Showing NP-Card for methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate (NP0217568)

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Record Information

Version

2.0

Created at

2022-09-05 17:57:16 UTC

Updated at

2022-09-05 17:57:16 UTC

NP-MRD ID

NP0217568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate

Description

Methyl (2R)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]Nonadecan-17-yl]-2-hydroxyacetate belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate is found in Khaya senegalensis. Based on a literature review very few articles have been published on methyl (2R)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]Nonadecan-17-yl]-2-hydroxyacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219572D          

 37 43  0  0  1  0            999 V2000
   -1.5512    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    0.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -0.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.8162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4823    1.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    0.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1067    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8096    1.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939    1.1184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5586    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841    1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 36  1  0  0  0  0
 10 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  6  0  0  0
M  END

     RDKit          3D

 71 77  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052219572D          

 37 43  0  0  1  0            999 V2000
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    1.2708   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.6227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8228   -1.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0689   -2.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4309    0.4042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9599    1.0373    0.0000 O   0  0  0  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 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  1  0  0  0
 27 26  1  1  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 28 36  1  0  0  0  0
 10 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0217568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](O)[C@H]1[C@@]2(C)C[C@]3(O)[C@@H]4[C@@H](O[C@]56CC(=O)O[C@@H](C7=COC=C7)[C@]5(C)CC[C@H]([C@]13C)[C@]46O)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O10/c1-22-11-25(32)18-16(19(22)30)37-26-9-14(28)36-20(12-6-8-35-10-12)23(26,2)7-5-13(27(18,26)33)24(25,3)17(22)15(29)21(31)34-4/h6,8,10,13,15-20,29-30,32-33H,5,7,9,11H2,1-4H3/t13-,15-,16-,17+,18+,19-,20+,22-,23+,24-,25+,26-,27+/m1/s1

> <INCHI_KEY>
ZDYKUDUSNJTTKV-ROFBIVSSSA-N

> <FORMULA>
C27H34O10

> <MOLECULAR_WEIGHT>
518.559

> <EXACT_MASS>
518.215197295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.53663753108524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0^{2,14}.0^{3,12}.0^{4,18}.0^{7,12}]nonadecan-17-yl]-2-hydroxyacetate

> <JCHEM_LOGP>
-0.29324595866666625

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.052323236492299

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.318346518326024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8698266234065977

> <JCHEM_POLAR_SURFACE_AREA>
155.89

> <JCHEM_REFRACTIVITY>
122.58949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(methyl [(1S,2S,3S,4R,7S,8R,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0^{2,14}.0^{3,12}.0^{4,18}.0^{7,12}]nonadecan-17-yl](hydroxy)acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.896   0.425   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.630   1.303   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.237   0.646   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.110  -0.889   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.028   1.524   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.900   3.058   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.421   0.867   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.933   1.639   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.378   3.076   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.589   2.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.643   3.278   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.184   3.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.750   1.584   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.592   2.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.320   1.663   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.028   3.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.338   4.407   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.434   5.489   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.802   4.781   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.551   3.261   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.146   0.359   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.445  -1.017   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.267  -2.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.906  -1.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.870   0.185   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.314  -1.421   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.674  -1.718   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.400  -0.314   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.076   0.295   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.965  -1.241   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.372  -0.209   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.868  -1.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.536  -1.934   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.141  -2.319   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.862  -3.834   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.404   0.755   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.392   1.936   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   32                                                  
CONECT    8    7    9   10   29                                             
CONECT    9    8                                                            
CONECT   10    8   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   25                                             
CONECT   14   13                                                            
CONECT   15   13   16   21                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   15   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   13   26   36                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28    8   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    7   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   27   35                                                  
CONECT   35   34                                                            
CONECT   36   28   10   25   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0,.0,.0,.0,]nonadecan-17-yl]-2-hydroxyacetic acid	Generator

Chemical Formula

C₂₇H₃₄O₁₀

Average Mass

518.5590 Da

Monoisotopic Mass

518.21520 Da

IUPAC Name

methyl (2R)-2-[(1S,2S,3S,4R,7S,8R,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0^{2,14}.0^{3,12}.0^{4,18}.0^{7,12}]nonadecan-17-yl]-2-hydroxyacetate

Traditional Name

(R)-(methyl [(1S,2S,3S,4R,7S,8R,12R,14R,15S,16R,17S,18S)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0^{2,14}.0^{3,12}.0^{4,18}.0^{7,12}]nonadecan-17-yl](hydroxy)acetate)

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](O)[C@H]1[C@@]2(C)C[C@]3(O)[C@@H]4[C@@H](O[C@]56CC(=O)O[C@@H](C7=COC=C7)[C@]5(C)CC[C@H]([C@]13C)[C@]46O)[C@H]2O

InChI Identifier

InChI=1S/C27H34O10/c1-22-11-25(32)18-16(19(22)30)37-26-9-14(28)36-20(12-6-8-35-10-12)23(26,2)7-5-13(27(18,26)33)24(25,3)17(22)15(29)21(31)34-4/h6,8,10,13,15-20,29-30,32-33H,5,7,9,11H2,1-4H3/t13-,15-,16-,17+,18+,19-,20+,22-,23+,24-,25+,26-,27+/m1/s1

InChI Key

ZDYKUDUSNJTTKV-ROFBIVSSSA-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
Khaya senegalensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Methyl ester
Secondary alcohol
Carboxylic acid ester
Ether
Dialkyl ether
Polyol
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	-0.29	ChemAxon
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	122.59 m³·mol⁻¹	ChemAxon
Polarizability	51.54 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

162890587

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate (NP0217568)

MOL for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D MOL for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D SDF for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D-SDF for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

PDB for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D PDB for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

SMILES for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

INCHI for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

Structure for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)

3D Structure for NP0217568 (methyl (2r)-2-[(1s,2s,3s,4r,7s,8s,12r,14r,15s,16r,17s,18s)-8-(furan-3-yl)-1,3,15-trihydroxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.0²,¹⁴.0³,¹².0⁴,¹⁸.0⁷,¹²]nonadecan-17-yl]-2-hydroxyacetate)