NP-MRD: Showing NP-Card for n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid (NP0220580)

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Record Information

Version

2.0

Created at

2022-09-05 21:56:05 UTC

Updated at

2022-09-05 21:56:05 UTC

NP-MRD ID

NP0220580

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid

Description

N-[6-(5-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid is found in Solanum abutiloides. Based on a literature review very few articles have been published on N-[6-(5-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223562D          

 67 73  0  0  0  0            999 V2000
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M  END


  Mrv1652309052223562D          

 67 73  0  0  0  0            999 V2000
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 34 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 29 57  1  0  0  0  0
 57 58  1  0  0  0  0
 27 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 25 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 22 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 21 66  1  0  0  0  0
 17 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220580

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(O)=NCC(C)CCC(=O)C(C)C1C(O)CC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H83NO17/c1-22(2)16-35(55)50-19-23(3)8-11-31(52)24(4)36-32(53)18-30-28-10-9-26-17-27(12-14-48(26,6)29(28)13-15-49(30,36)7)64-46-42(61)40(59)43(34(20-51)65-46)66-47-44(39(58)37(56)25(5)63-47)67-45-41(60)38(57)33(54)21-62-45/h22-30,32-34,36-47,51,53-54,56-61H,8-21H2,1-7H3,(H,50,55)

> <INCHI_KEY>
AUNMQINLVHJCMT-UHFFFAOYSA-N

> <FORMULA>
C49H83NO17

> <MOLECULAR_WEIGHT>
958.193

> <EXACT_MASS>
957.566100217

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.33882041432881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(5-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid

> <JCHEM_LOGP>
2.2561587983333355

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.910307700699084

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.689815340871395

> <JCHEM_PKA_STRONGEST_BASIC>
4.583786754103298

> <JCHEM_POLAR_SURFACE_AREA>
287.10999999999996

> <JCHEM_REFRACTIVITY>
239.01120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-(5-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid

> <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      -4.371  -4.599   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.791  -6.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.265  -6.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.736  -7.241   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.155  -8.668   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.101  -9.884   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.630  -8.878   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.676  -4.226   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      23.888  -5.789   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.881  -6.967   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      24.358  -8.415   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      25.351  -9.592   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.842  -8.686   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      23.311 -11.312   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      24.827 -11.041   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      25.820 -12.218   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.297 -13.667   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      26.290 -14.844   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      23.781 -13.938   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      23.258 -15.386   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      22.788 -12.760   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.272 -13.031   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   66                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   66                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   61                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   59                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   57                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   55                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53                                                            
CONECT   55   34   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   29   58                                                  
CONECT   58   57                                                            
CONECT   59   27   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   25   62   63                                             
CONECT   62   61                                                            
CONECT   63   61   22   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   21   17   67                                             
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

Value	Source
N-[6-(5-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-13-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidate	Generator

Chemical Formula

C₄₉H₈₃NO₁₇

Average Mass

958.1930 Da

Monoisotopic Mass

957.56610 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(O)=NCC(C)CCC(=O)C(C)C1C(O)CC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C49H83NO17/c1-22(2)16-35(55)50-19-23(3)8-11-31(52)24(4)36-32(53)18-30-28-10-9-26-17-27(12-14-48(26,6)29(28)13-15-49(30,36)7)64-46-42(61)40(59)43(34(20-51)65-46)66-47-44(39(58)37(56)25(5)63-47)67-45-41(60)38(57)33(54)21-62-45/h22-30,32-34,36-47,51,53-54,56-61H,8-21H2,1-7H3,(H,50,55)

InChI Key

AUNMQINLVHJCMT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum abutiloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol
Cholestane-skeleton
Steroidal glycoside
Oligosaccharide
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-oxosteroid
21-oxosteroid
Diterpenoid
Hydroxysteroid
16-hydroxysteroid
Oxosteroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Fatty amide
N-acyl-amine
Fatty acyl
Cyclic alcohol
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Ketone
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen 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	2.26	ChemAxon
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	4.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	287.11 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	239.01 m³·mol⁻¹	ChemAxon
Polarizability	106.34 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

162953936

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid (NP0220580)

MOL for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D MOL for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D SDF for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D-SDF for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

PDB for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D PDB for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

SMILES for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

INCHI for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

Structure for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)

3D Structure for NP0220580 (n-[6-(7-{[5-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl)-2-methyl-5-oxoheptyl]-3-methylbutanimidic acid)