NP-MRD: Showing NP-Card for [(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate (NP0286452)

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Record Information

Version

2.0

Created at

2022-09-09 15:02:21 UTC

Updated at

2022-09-09 15:02:21 UTC

NP-MRD ID

NP0286452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate

Description

[(2S,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10R,11R,14S,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-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. [(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate is found in Mentha longifolia. Based on a literature review very few articles have been published on [(2S,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10R,11R,14S,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092217022D          

 67 71  0  0  1  0            999 V2000
  -10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 63 64  1  1  0  0  0
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 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
M  END


  Mrv1652309092217022D          

 67 71  0  0  1  0            999 V2000
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 38 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  6  0  0  0
 32 51  1  0  0  0  0
 36 51  1  0  0  0  0
 29 52  1  0  0  0  0
 24 52  1  0  0  0  0
 22 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  0  0  0  0
 20 63  1  0  0  0  0
 63 64  1  1  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0286452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC[C@@H]5[C@H]4CC=C3C2)[C@H](C)CC[C@H](CC)C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C57H96O10/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-51(61)62-37-50-52(63-40(6)58)53(64-41(7)59)54(65-42(8)60)55(67-50)66-45-32-34-56(9)44(36-45)28-29-46-48-31-30-47(57(48,10)35-33-49(46)56)39(5)26-27-43(12-2)38(3)4/h28,38-39,43,45-50,52-55H,11-27,29-37H2,1-10H3/t39-,43+,45+,46-,47+,48-,49+,50+,52+,53-,54+,55+,56+,57-/m1/s1

> <INCHI_KEY>
JBZURISFBWQCNL-YSOOUYRESA-N

> <FORMULA>
C57H96O10

> <MOLECULAR_WEIGHT>
941.385

> <EXACT_MASS>
940.700349291

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
116.08219673915796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10R,11R,14S,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate

> <JCHEM_LOGP>
14.318071279666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.073669828235407

> <JCHEM_POLAR_SURFACE_AREA>
123.66000000000003

> <JCHEM_REFRACTIVITY>
263.22530000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10R,11R,14S,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -20.005  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.000  15.400   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000  16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000  20.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000  21.560   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  23.870   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000  24.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.246  25.545   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.320  26.146   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.710  27.291   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.234  28.755   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.217  26.971   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.247  28.115   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.753  27.795   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.784  28.939   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.290  28.619   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.229  26.330   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.199  25.186   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.736  26.010   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.852  26.307   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.478  24.900   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334  23.870   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.667  16.940   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.335  16.940   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       6.668  10.010   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   63                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   53                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   52                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   30   52                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   51                                             
CONECT   37   36                                                            
CONECT   38   36   39   49                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   38   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   32   36                                                  
CONECT   52   29   24                                                       
CONECT   53   22   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   20   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

View in JSmol

Synonyms

Value	Source
[(2S,3S,4R,5S,6S)-3,4,5-Tris(acetyloxy)-6-{[(1S,2R,5S,10R,11R,14S,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoic acid	Generator

Chemical Formula

C₅₇H₉₆O₁₀

Average Mass

941.3850 Da

Monoisotopic Mass

940.70035 Da

IUPAC Name

[(2S,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10R,11R,14S,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl hexadecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC[C@@H]5[C@H]4CC=C3C2)[C@H](C)CC[C@H](CC)C(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C57H96O10/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-51(61)62-37-50-52(63-40(6)58)53(64-41(7)59)54(65-42(8)60)55(67-50)66-45-32-34-56(9)44(36-45)28-29-46-48-31-30-47(57(48,10)35-33-49(46)56)39(5)26-27-43(12-2)38(3)4/h28,38-39,43,45-50,52-55H,11-27,29-37H2,1-10H3/t39-,43+,45+,46-,47+,48-,49+,50+,52+,53-,54+,55+,56+,57-/m1/s1

InChI Key

JBZURISFBWQCNL-YSOOUYRESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mentha longifolia	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
Triterpenoid
Stigmastane-skeleton
Steroidal glycoside
Saccharolipid
Delta-5-steroid
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	14.32	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.66 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	263.23 m³·mol⁻¹	ChemAxon
Polarizability	116.08 Å³	ChemAxon
Number of Rings	5	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

163033144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate (NP0286452)

MOL for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)

3D MOL for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)

3D SDF for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)

3D-SDF for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)

PDB for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)

3D PDB for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)

SMILES for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)

INCHI for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)

Structure for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)

3D Structure for NP0286452 ([(2s,3s,4r,5s,6s)-6-{[(1s,3ar,3br,7s,9ar,9bs,11ar)-1-[(2r,5s)-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-tris(acetyloxy)oxan-2-yl]methyl hexadecanoate)