NP-MRD: Showing NP-Card for 5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione (NP0242449)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 02:46:07 UTC

Updated at

2022-09-07 02:46:07 UTC

NP-MRD ID

NP0242449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione

Description

5-(2-Hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]Octadec-8-ene-7,16-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione is found in Podocarpus cunninghamii. 5-(2-Hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]Octadec-8-ene-7,16-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 04121514072D          

 30 35  0  0  0  0            999 V2000
    0.8356    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.5354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    2.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    2.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    3.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -2.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.7428    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 14 30  1  0  0  0  0
 28 30  1  0  0  0  0
M  END


  Mrv0541 04121514072D          

 30 35  0  0  0  0            999 V2000
    0.8356    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.5354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075    2.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671    2.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    3.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    1.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561   -0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -1.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589   -1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -2.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    0.7428    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 14 30  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)(CS(C)(=O)=O)C1OC(=O)C=C2C11OC1C1OC(=O)C3(C)CC4OC4C2(C)C13

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)9-5-10(21)27-15(18(2,23)7-30(4,24)25)20(9)14(29-20)11(12(17)19)28-16(17)22/h5,8,11-15,23H,6-7H2,1-4H3

> <INCHI_KEY>
CHYDNTOBNXOIGB-UHFFFAOYSA-N

> <FORMULA>
C20H24O9S

> <MOLECULAR_WEIGHT>
440.46

> <EXACT_MASS>
440.114103527

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23687173289552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
-0.9881492619999981

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.140148942793228

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122988524222412

> <JCHEM_POLAR_SURFACE_AREA>
132.03

> <JCHEM_REFRACTIVITY>
98.51480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       1.560   0.631   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.190   2.126   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.820   3.621   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.305   1.756   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0      -1.373   2.866   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      -2.441   3.976   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.483   1.798   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.263   3.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.685   2.496   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.112   3.976   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.607   4.346   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.034   5.825   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.675   3.236   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.248   1.756   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.315   0.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.742   2.126   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.810   1.017   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.305   1.386   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.878  -0.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.451  -1.573   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.956  -1.943   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.746  -3.264   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.888  -0.833   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.393  -1.203   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.283  -2.739   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.710  -3.318   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.053  -4.820   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.325  -0.093   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.258   1.017   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.753   1.386   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    2   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   17   23                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   15   24                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28   30                                                       
CONECT   30   29    9   14   28                                             
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

View in JSmol

Synonyms

Value	Source
5-(2-Hydroxy-1-methanesulphonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0,.0,.0,.0,]octadec-8-ene-7,16-dione	Generator
5-(2-Hydroxy-1-methanesulphonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione	Generator

Chemical Formula

C₂₀H₂₄O₉S

Average Mass

440.4600 Da

Monoisotopic Mass

440.11410 Da

IUPAC Name

5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione

Traditional Name

5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione

CAS Registry Number

Not Available

SMILES

CC(O)(CS(C)(=O)=O)C1OC(=O)C=C2C11OC1C1OC(=O)C3(C)CC4OC4C2(C)C13

InChI Identifier

InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)9-5-10(21)27-15(18(2,23)7-30(4,24)25)20(9)14(29-20)11(12(17)19)28-16(17)22/h5,8,11-15,23H,6-7H2,1-4H3

InChI Key

CHYDNTOBNXOIGB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Podocarpus cunninghamii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Dihydropyranone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Sulfone
Sulfonyl
Tertiary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Carboxylic acid derivative
Dialkyl ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur compound
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	0.82	ALOGPS
logP	-0.99	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	132.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.51 m³·mol⁻¹	ChemAxon
Polarizability	41.24 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione (NP0242449)

MOL for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D MOL for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D SDF for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D-SDF for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

PDB for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D PDB for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

SMILES for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

INCHI for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

Structure for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)

3D Structure for NP0242449 (5-(2-hydroxy-1-methanesulfonylpropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.0²,⁴.0⁴,⁹.0¹¹,¹³.0¹⁵,¹⁸]octadec-8-ene-7,16-dione)