NP-MRD: Showing NP-Card for (1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate (NP0218235)

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Record Information

Version

2.0

Created at

2022-09-05 18:50:27 UTC

Updated at

2022-09-05 18:50:27 UTC

NP-MRD ID

NP0218235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate

Description

(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]Tetradecan-7-yl (2R)-2-methylbutanoate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. (1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate is found in Otanthus maritimus. Based on a literature review very few articles have been published on (1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]Tetradecan-7-yl (2R)-2-methylbutanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052220502D          

 28 31  0  0  1  0            999 V2000
    5.2635   -2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -0.7734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4899   -0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -0.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    0.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7977    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.0393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8762    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1023    1.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1886    2.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6348    3.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    2.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    2.1626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1734    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    1.8635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9010    3.1755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6287    3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    3.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    2.9466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3807    2.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    2.1220    0.0000 C   0  0  1  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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 20  1  6  0  0  0
  8 22  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 26 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END


  Mrv1652309052220502D          

 28 31  0  0  1  0            999 V2000
    5.2635   -2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256   -0.7734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4899   -0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -0.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    0.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    1.0571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7977    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    1.0393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8762    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1023    1.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1886    2.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6348    3.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    2.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715    3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    2.1626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1734    1.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    1.8635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9010    3.1755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6287    3.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    3.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    2.9466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3807    2.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    2.1220    0.0000 C   0  0  1  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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 20  1  6  0  0  0
  8 22  1  0  0  0  0
 16 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  1  0  0  0
 23 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 26 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)[C@@H]3O[C@@H]3[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O8/c1-6-8(2)16(21)26-10-7-18(4,23)20(25)13(19(5,24)14-15(20)28-14)12-11(10)9(3)17(22)27-12/h8-15,23-25H,6-7H2,1-5H3/t8-,9+,10+,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1

> <INCHI_KEY>
BNSRRGINQVIFFG-UQMFQBOQSA-N

> <FORMULA>
C20H30O8

> <MOLECULAR_WEIGHT>
398.452

> <EXACT_MASS>
398.194067926

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82713764766682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0^{2,6}.0^{11,13}]tetradecan-7-yl (2R)-2-methylbutanoate

> <JCHEM_LOGP>
0.17678547100000047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.625396030341761

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.337989432792796

> <JCHEM_PKA_STRONGEST_BASIC>
-3.370419331533042

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000001

> <JCHEM_REFRACTIVITY>
94.4316

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0^{2,6}.0^{11,13}]tetradecan-7-yl (2R)-2-methylbutanoate

> <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       9.825  -3.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.610  -2.969   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.821  -1.444   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.248  -0.864   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.606  -0.498   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.179  -1.078   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.817   1.027   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.602   1.973   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.222   1.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.827   1.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.502   0.435   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.287   1.922   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.466   3.437   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.058   2.815   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.412   4.653   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.952   4.671   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.785   5.966   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.274   5.574   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.467   6.549   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.362   4.037   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.657   3.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.926   3.479   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.548   5.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.907   6.653   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.969   7.354   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.069   5.500   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.711   4.775   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.018   3.961   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                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   15   28                                             
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    8   16                                                  
CONECT   23   15   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26   28                                                       
CONECT   28   27   26   13                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-Trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0,.0,]tetradecan-7-yl (2R)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₀H₃₀O₈

Average Mass

398.4520 Da

Monoisotopic Mass

398.19407 Da

IUPAC Name

(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0^{2,6}.0^{11,13}]tetradecan-7-yl (2R)-2-methylbutanoate

Traditional Name

(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0^{2,6}.0^{11,13}]tetradecan-7-yl (2R)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)[C@@H]3O[C@@H]3[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12

InChI Identifier

InChI=1S/C20H30O8/c1-6-8(2)16(21)26-10-7-18(4,23)20(25)13(19(5,24)14-15(20)28-14)12-11(10)9(3)17(22)27-12/h8-15,23-25H,6-7H2,1-5H3/t8-,9+,10+,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1

InChI Key

BNSRRGINQVIFFG-UQMFQBOQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Otanthus maritimus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Sesquiterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	0.18	ChemAxon
pKa (Strongest Acidic)	12.34	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.43 m³·mol⁻¹	ChemAxon
Polarizability	40.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162917723

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate (NP0218235)

MOL for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)

3D MOL for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)

3D SDF for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)

3D-SDF for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)

PDB for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)

3D PDB for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)

SMILES for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)

INCHI for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)

Structure for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)

3D Structure for NP0218235 ((1s,2s,5s,6r,7s,9r,10r,11r,13s,14s)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.0²,⁶.0¹¹,¹³]tetradecan-7-yl (2r)-2-methylbutanoate)