NP-MRD: Showing NP-Card for methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate (NP0147695)

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Record Information

Version

2.0

Created at

2022-09-02 03:20:48 UTC

Updated at

2022-09-02 03:20:48 UTC

NP-MRD ID

NP0147695

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate

Description

Methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]Pentadecane-11-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate is found in Tinospora crispa. Methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]Pentadecane-11-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511062D          

 39 44  0  0  0  0            999 V2000
    0.0329   -3.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6716   -4.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7084   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2188   -2.1214    0.0000 C   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


  Mrv1533004251511062D          

 39 44  0  0  0  0            999 V2000
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    3.4022   -7.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   -6.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7692   -7.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -6.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3700   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6551   -0.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212   -0.7972    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
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 11 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  1  0  0  0  0
  5 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147695

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OC1CCC1C3(C)CC(OC(=O)C3CC(OC3OC(CO)C(O)C(O)C3O)C21C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O12/c1-25-9-14(12-6-7-35-11-12)36-22(32)13(25)8-18(38-23-21(31)20(30)19(29)15(10-28)37-23)26(2)16(25)4-5-17-27(26,39-17)24(33)34-3/h6-7,11,13-21,23,28-31H,4-5,8-10H2,1-3H3

> <INCHI_KEY>
XFWBHUZYSAVEBF-UHFFFAOYSA-N

> <FORMULA>
C27H36O12

> <MOLECULAR_WEIGHT>
552.573

> <EXACT_MASS>
552.220676599

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.29578893823069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.07993303933333336

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200084045061292

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210545879974044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846020208875578

> <JCHEM_POLAR_SURFACE_AREA>
177.64999999999998

> <JCHEM_REFRACTIVITY>
127.86460000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.061  -7.083   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.271  -8.036   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.701  -7.464   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.120  -8.946   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.921  -5.940   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.397  -5.720   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.350  -4.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.302  -3.300   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.827  -3.520   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.398  -4.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.922  -5.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.351  -3.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.875  -3.960   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.399  -4.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.971  -5.610   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.018  -6.820   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.590  -8.250   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.494  -6.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.541  -7.810   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.017  -7.590   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.065  -8.800   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.636 -10.230   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.160 -10.450   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.732 -11.880   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.256 -12.100   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.828 -13.530   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.779 -13.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.351 -14.520   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.255 -12.870   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.302 -14.080   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.683 -11.440   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.159 -11.220   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.446  -6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.493  -7.370   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.352  -2.970   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.891  -3.029   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.423  -1.584   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.213  -0.632   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.933  -1.488   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   33                                             
CONECT    6    5    7                                                       
CONECT    7    6    5    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
CONECT   11   10   12   13   18                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   20    5   10   34                                             
CONECT   34   33                                                            
CONECT   35   14   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0,.0,]pentadecane-11-carboxylic acid	Generator
Methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylic acid	Generator

Chemical Formula

C₂₇H₃₆O₁₂

Average Mass

552.5730 Da

Monoisotopic Mass

552.22068 Da

IUPAC Name

methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate

Traditional Name

methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC1CCC1C3(C)CC(OC(=O)C3CC(OC3OC(CO)C(O)C(O)C3O)C21C)C1=COC=C1

InChI Identifier

InChI=1S/C27H36O12/c1-25-9-14(12-6-7-35-11-12)36-22(32)13(25)8-18(38-23-21(31)20(30)19(29)15(10-28)37-23)26(2)16(25)4-5-17-27(26,39-17)24(33)34-3/h6-7,11,13-21,23,28-31H,4-5,8-10H2,1-3H3

InChI Key

XFWBHUZYSAVEBF-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
Tinospora crispa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Oxepane
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Pyran
Oxane
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Heteroaromatic compound
Furan
Methyl ester
Lactone
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Dialkyl ether
Acetal
Oxirane
Ether
Oxacycle
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Carbonyl group
Organooxygen 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	0.68	ALOGPS
logP	0.08	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	177.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.86 m³·mol⁻¹	ChemAxon
Polarizability	55.3 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

75150029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate (NP0147695)

MOL for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)

3D MOL for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)

3D SDF for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)

3D-SDF for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)

PDB for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)

3D PDB for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)

SMILES for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)

INCHI for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)

Structure for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)

3D Structure for NP0147695 (methyl 4-(furan-3-yl)-2,10-dimethyl-6-oxo-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,12-dioxatetracyclo[8.5.0.0²,⁷.0¹¹,¹³]pentadecane-11-carboxylate)