NP-MRD: Showing NP-Card for methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate (NP0298475)

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Record Information

Version

2.0

Created at

2022-09-10 09:44:52 UTC

Updated at

2022-09-10 09:44:53 UTC

NP-MRD ID

NP0298475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate

Description

Methyl (2Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate is found in Tubocapsicum anomalum. Based on a literature review very few articles have been published on methyl (2Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211442D          

 36 40  0  0  1  0            999 V2000
    0.0713   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882   -3.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -4.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -3.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END

     RDKit          3D

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 36 75  1  0
M  END


  Mrv1652309102211442D          

 36 40  0  0  1  0            999 V2000
    0.0713   -2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9882   -3.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8507   -2.5471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3551   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   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  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 14  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 18 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  1  0  0  0
 15 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0298475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C(\C)C[C@@H]1O[C@@H]2CC3=C(CC[C@H]4[C@H]3C[C@H](Cl)[C@]3(O)[C@@H](O)C=CC(=O)[C@]43C)[C@]2(C)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C29H39ClO6/c1-14(15(2)26(33)35-6)11-21-16(3)27(4)19-7-8-20-17(18(19)13-25(27)36-21)12-22(30)29(34)24(32)10-9-23(31)28(20,29)5/h9-10,16-17,20-22,24-25,32,34H,7-8,11-13H2,1-6H3/b15-14-/t16-,17+,20+,21+,22+,24+,25-,27+,28+,29+/m1/s1

> <INCHI_KEY>
NCGQAQYJKJBDEC-QUTJGYTNSA-N

> <FORMULA>
C29H39ClO6

> <MOLECULAR_WEIGHT>
519.08

> <EXACT_MASS>
518.2435167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.75767951481348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate

> <JCHEM_LOGP>
4.018711685333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.319620185997277

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370756010896706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.454485327887503

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
138.83120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.133  -4.931   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.170  -6.069   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.674  -5.741   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.142  -4.273   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.711  -6.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.244  -8.346   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.216  -6.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.253  -7.689   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.684  -5.083   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      16.117  -0.583   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.029  -1.824   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.559  -1.654   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.996  -6.506   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   31                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   18   23   32                                             
CONECT   32   31                                                            
CONECT   33   15   12   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   10   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0,.0,.0,]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoic acid	Generator

Chemical Formula

C₂₉H₃₉ClO₆

Average Mass

519.0800 Da

Monoisotopic Mass

518.24352 Da

IUPAC Name

methyl (2Z)-4-[(1R,4R,6S,7S,8S,12S,13R,17S,18R,19S)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C(\C)C[C@@H]1O[C@@H]2CC3=C(CC[C@H]4[C@H]3C[C@H](Cl)[C@]3(O)[C@@H](O)C=CC(=O)[C@]43C)[C@]2(C)[C@@H]1C

InChI Identifier

InChI=1S/C29H39ClO6/c1-14(15(2)26(33)35-6)11-21-16(3)27(4)19-7-8-20-17(18(19)13-25(27)36-21)12-22(30)29(34)24(32)10-9-23(31)28(20,29)5/h9-10,16-17,20-22,24-25,32,34H,7-8,11-13H2,1-6H3/b15-14-/t16-,17+,20+,21+,22+,24+,25-,27+,28+,29+/m1/s1

InChI Key

NCGQAQYJKJBDEC-QUTJGYTNSA-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
Tubocapsicum anomalum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

6-halo-steroid
Halo-steroid
4-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
Fatty acid ester
Cyclohexenone
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Chlorohydrin
Ketone
1,2-diol
Halohydrin
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Organochloride
Alcohol
Alkyl halide
Organohalogen compound
Carbonyl group
Alkyl chloride
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.02	ChemAxon
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.83 m³·mol⁻¹	ChemAxon
Polarizability	55.76 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	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

10270748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21636362

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate (NP0298475)

MOL for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)

3D MOL for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)

3D SDF for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)

3D-SDF for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)

PDB for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)

3D PDB for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)

SMILES for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)

INCHI for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)

Structure for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)

3D Structure for NP0298475 (methyl (2z)-4-[(1r,4r,6s,7s,8s,12s,13r,17s,18r,19s)-19-chloro-17,18-dihydroxy-7,8,13-trimethyl-14-oxo-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-2(9),15-dien-6-yl]-2,3-dimethylbut-2-enoate)