NP-MRD: Showing NP-Card for 18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione (NP0210970)

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Record Information

Version

2.0

Created at

2022-09-05 09:02:08 UTC

Updated at

2022-09-05 09:02:08 UTC

NP-MRD ID

NP0210970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione

Description

18-{3,8-Dimethyl-7-oxo-1,6-dioxaspiro[4.4]Nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]Icosane-5,16-dione belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione is found in Schisandra sphenanthera. 18-{3,8-Dimethyl-7-oxo-1,6-dioxaspiro[4.4]Nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]Icosane-5,16-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510082D          

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    8.7127    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2406    1.3881    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


  Mrv1533004241510082D          

 39 45  0  0  0  0            999 V2000
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    1.6843   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5473   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645   -0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307    0.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    1.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    2.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    1.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    0.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    1.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    1.0048    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 13 39  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(CC(C)C(=O)O2)OC1C1(C)CC(=O)OC2C1CC1(O)CC34OC(=O)CC3OC(C)(C)C4C(O)CC21

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O10/c1-13-8-28(9-14(2)24(33)39-28)38-23(13)26(5)11-20(32)35-21-15-6-17(30)22-25(3,4)36-18-7-19(31)37-29(18,22)12-27(15,34)10-16(21)26/h13-18,21-23,30,34H,6-12H2,1-5H3

> <INCHI_KEY>
BBCHSRQBAUSWAJ-UHFFFAOYSA-N

> <FORMULA>
C29H40O10

> <MOLECULAR_WEIGHT>
548.629

> <EXACT_MASS>
548.262147488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.54764859919729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.0029947403333326

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.898458765929188

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.20304765563191

> <JCHEM_PKA_STRONGEST_BASIC>
-2.910322217795442

> <JCHEM_POLAR_SURFACE_AREA>
137.82000000000002

> <JCHEM_REFRACTIVITY>
132.2645

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       9.036   5.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.252   4.654   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.731   5.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.595   3.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.540   5.022   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.989   4.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.264   5.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.938   2.959   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.153   2.014   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      13.459   2.532   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.649   2.591   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.201   3.115   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.926   2.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.297   3.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.998   1.146   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.577  -0.336   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.649  -1.441   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.083  -0.711   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.011   0.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.472   0.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.672  -0.978   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.144  -1.173   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.657  -2.634   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.039  -0.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.535  -0.430   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.022  -1.892   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.867  -1.067   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.244   0.898   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.778   2.049   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.929   3.582   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.433   3.913   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.049   5.324   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.001   2.639   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.190   1.433   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.482   2.271   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.942   1.784   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.679   3.301   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.154   2.734   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.432   1.876   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4                                                       
CONECT   11    4   12                                                       
CONECT   12   11    2   13                                                  
CONECT   13   12   14   15   39                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   24   29   35                                             
CONECT   35   34   36                                                       
CONECT   36   35   20   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   13   19                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₁₀

Average Mass

548.6290 Da

Monoisotopic Mass

548.26215 Da

IUPAC Name

18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione

Traditional Name

18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione

CAS Registry Number

Not Available

SMILES

CC1CC2(CC(C)C(=O)O2)OC1C1(C)CC(=O)OC2C1CC1(O)CC34OC(=O)CC3OC(C)(C)C4C(O)CC21

InChI Identifier

InChI=1S/C29H40O10/c1-13-8-28(9-14(2)24(33)39-28)38-23(13)26(5)11-20(32)35-21-15-6-17(30)22-25(3,4)36-18-7-19(31)37-29(18,22)12-27(15,34)10-16(21)26/h13-18,21-23,30,34H,6-12H2,1-5H3

InChI Key

BBCHSRQBAUSWAJ-UHFFFAOYSA-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
Schisandra sphenanthera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Furofuran
Delta valerolactone
Delta_valerolactone
Ketal
Gamma butyrolactone
Oxane
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Oxacycle
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	1.52	ALOGPS
logP	1	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.26 m³·mol⁻¹	ChemAxon
Polarizability	57.55 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

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 18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione (NP0210970)

MOL for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)

3D MOL for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)

3D SDF for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)

3D-SDF for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)

PDB for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)

3D PDB for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)

SMILES for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)

INCHI for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)

Structure for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)

3D Structure for NP0210970 (18-{3,8-dimethyl-7-oxo-1,6-dioxaspiro[4.4]nonan-2-yl}-1,11-dihydroxy-9,9,18-trimethyl-4,8,15-trioxapentacyclo[11.7.0.0³,⁷.0³,¹⁰.0¹⁴,¹⁹]icosane-5,16-dione)