NP-MRD: Showing NP-Card for {6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate (NP0186444)

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Record Information

Version

1.0

Created at

2022-09-04 02:17:49 UTC

Updated at

2022-09-04 02:17:49 UTC

NP-MRD ID

NP0186444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate

Description

{6-[(6-{[14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. {6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate is found in Musa paradisiaca. {6-[(6-{[14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004261502232D          

 69 74  0  0  0  0            999 V2000
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M  END


  Mrv1533004261502232D          

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 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
 29 47  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 27 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 25 62  1  0  0  0  0
 62 63  1  0  0  0  0
 22 64  1  0  0  0  0
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 66 68  1  0  0  0  0
 20 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1OC(OCC2OC(OC3CCC4(C)C5CCC6(C)C(CCC6C5CC=C4C3)C(C)CCC(CC)C(C)C)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-47(58)65-34-45-48(59)50(61)52(63)54(68-45)66-35-46-49(60)51(62)53(64)55(69-46)67-40-29-31-56(6)39(33-40)25-26-41-43-28-27-42(57(43,7)32-30-44(41)56)37(5)23-24-38(9-2)36(3)4/h25,36-38,40-46,48-55,59-64H,8-24,26-35H2,1-7H3

> <INCHI_KEY>
WLABGUUYZMYHKR-UHFFFAOYSA-N

> <FORMULA>
C57H100O12

> <MOLECULAR_WEIGHT>
977.415

> <EXACT_MASS>
976.72147866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
119.3667311279254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate

> <ALOGPS_LOGP>
8.02

> <JCHEM_LOGP>
11.223859403000004

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.434701772528829

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.911355991822491

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486681830543652

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
268.18410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      18.769 -32.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005 -33.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.418 -32.498   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.655 -33.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.068 -32.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.305 -33.722   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.718 -33.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.954 -34.028   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.368 -33.416   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.604 -34.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.017 -33.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.194 -32.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.607 -31.580   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.844 -32.498   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.257 -31.886   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.494 -32.804   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.317 -34.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      38.907 -32.192   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      40.143 -33.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.557 -32.498   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      42.793 -33.416   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      44.206 -32.804   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      45.443 -33.722   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      46.856 -33.110   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      48.093 -34.028   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      49.506 -33.416   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      50.742 -34.334   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      52.156 -33.722   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      53.392 -34.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      54.805 -34.028   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      56.042 -34.946   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      55.865 -36.476   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      57.278 -35.864   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      57.102 -37.394   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      58.515 -36.782   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      59.751 -37.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      59.575 -39.229   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      61.044 -38.768   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      60.593 -40.384   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      59.810 -41.710   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      58.307 -41.374   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      58.162 -39.841   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      56.925 -38.923   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      55.512 -39.535   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      54.275 -38.617   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      54.452 -37.088   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      53.215 -36.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      62.127 -40.239   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      63.019 -41.494   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      62.767 -38.839   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      64.301 -38.693   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      64.941 -37.293   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      66.474 -37.148   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      67.115 -35.747   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      64.049 -36.038   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      62.516 -36.183   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      64.690 -34.638   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      50.566 -35.864   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      51.802 -36.782   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      49.152 -36.476   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      48.976 -38.005   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      47.916 -35.558   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      46.503 -36.170   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      44.383 -31.274   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      45.796 -30.662   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      43.146 -30.356   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      43.323 -28.826   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      41.733 -30.968   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      40.497 -30.050   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   68                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   64                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   62                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   58                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   47                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   46                                             
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   42                                             
CONECT   38   37                                                            
CONECT   39   37   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42   34   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   32   47                                                  
CONECT   47   46   29                                                       
CONECT   48   39   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   27   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   25   63                                                  
CONECT   63   62                                                            
CONECT   64   22   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   20   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Value	Source
{6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoic acid	Generator
{6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoic acid	Generator

Chemical Formula

C₅₇H₁₀₀O₁₂

Average Mass

977.4150 Da

Monoisotopic Mass

976.72148 Da

IUPAC Name

{6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate

Traditional Name

{6-[(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1OC(OCC2OC(OC3CCC4(C)C5CCC6(C)C(CCC6C5CC=C4C3)C(C)CCC(CC)C(C)C)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-47(58)65-34-45-48(59)50(61)52(63)54(68-45)66-35-46-49(60)51(62)53(64)55(69-46)67-40-29-31-56(6)39(33-40)25-26-41-43-28-27-42(57(43,7)32-30-44(41)56)37(5)23-24-38(9-2)36(3)4/h25,36-38,40-46,48-55,59-64H,8-24,26-35H2,1-7H3

InChI Key

WLABGUUYZMYHKR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Musa paradisiaca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
Steroidal glycoside
Saccharolipid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	8.02	ALOGPS
logP	11.22	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	268.18 m³·mol⁻¹	ChemAxon
Polarizability	119.37 Å³	ChemAxon
Number of Rings	6	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

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 {6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate (NP0186444)

MOL for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)

3D MOL for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)

3D SDF for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)

3D-SDF for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)

PDB for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)

3D PDB for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)

SMILES for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)

INCHI for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)

Structure for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)

3D Structure for NP0186444 ({6-[(6-{[1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4,5-trihydroxyoxan-2-yl}methyl hexadecanoate)