NP-MRD: Showing NP-Card for (2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate (NP0175707)

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Record Information

Version

2.0

Created at

2022-09-03 13:14:35 UTC

Updated at

2022-09-03 13:14:36 UTC

NP-MRD ID

NP0175707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate

Description

(2R,3S,4R,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate 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. (2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate is found in Acorus calamus. Based on a literature review very few articles have been published on (2R,3S,4R,5R,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032215142D          

 64 68  0  0  1  0            999 V2000
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M  END


  Mrv1652309032215142D          

 64 68  0  0  1  0            999 V2000
    1.4348  -17.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 37 60  1  0  0  0  0
 32 60  1  0  0  0  0
 30 61  1  0  0  0  0
 61 62  1  6  0  0  0
 61 63  1  0  0  0  0
 25 63  1  0  0  0  0
 63 64  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0175707

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[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](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H102O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-51(59)64-54-50(40-58)63-55(53(61)52(54)60)62-45-35-37-56(6)44(39-45)31-32-46-48-34-33-47(57(48,7)38-36-49(46)56)42(5)29-30-43(9-2)41(3)4/h31,41-43,45-50,52-55,58,60-61H,8-30,32-40H2,1-7H3/t42-,43-,45+,46+,47-,48+,49+,50-,52-,53-,54-,55-,56+,57-/m1/s1

> <INCHI_KEY>
PMUCBXMMWUMGMV-XGTZIAFYSA-N

> <FORMULA>
C57H102O7

> <MOLECULAR_WEIGHT>
899.436

> <EXACT_MASS>
898.762555624

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
116.57142782105333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.22

> <JCHEM_LOGP>
15.662107038666674

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.803023021197614

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.269093988366242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818002080504433

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
263.37680000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.678 -32.582   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.076 -33.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -32.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.733 -32.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.991 -32.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.389 -32.744   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.647 -31.856   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.045 -32.501   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.304 -31.614   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.702 -32.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.960 -31.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.358 -32.017   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.616 -31.129   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.015 -31.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.154 -33.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.552 -33.954   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.811 -33.066   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.209 -33.712   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.467 -32.824   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.865 -33.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.123 -32.582   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.521 -33.228   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      29.661 -34.762   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.780 -32.340   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      32.178 -32.986   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.436 -32.098   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.296 -30.564   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      34.554 -29.676   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      34.834 -32.744   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      34.974 -34.277   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      36.372 -34.923   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      36.512 -36.457   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.910 -37.102   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      38.050 -38.636   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.791 -39.524   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.189 -40.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.393 -38.878   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.135 -39.766   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      34.275 -41.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.673 -41.945   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.931 -41.058   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.329 -41.703   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      38.469 -43.237   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.211 -44.125   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.534 -44.913   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.813 -43.479   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.767 -44.609   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      35.518 -45.953   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.029 -45.654   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.159 -46.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      37.818 -48.202   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.630 -46.245   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      40.760 -47.291   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      42.231 -46.835   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      43.361 -47.881   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.832 -47.426   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      42.572 -45.333   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      41.442 -44.287   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      44.043 -44.878   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      35.254 -37.345   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      33.716 -35.165   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      33.855 -36.699   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      32.318 -34.519   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      31.059 -35.407   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   63                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   61                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   60                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   41                                             
CONECT   36   35                                                            
CONECT   37   35   38   60                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   35   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   49                                             
CONECT   45   44                                                            
CONECT   46   44   40   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   37   32                                                       
CONECT   61   30   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   25   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₅₇H₁₀₂O₇

Average Mass

899.4360 Da

Monoisotopic Mass

898.76256 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[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](O)[C@H]1O

InChI Identifier

InChI=1S/C57H102O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-51(59)64-54-50(40-58)63-55(53(61)52(54)60)62-45-35-37-56(6)44(39-45)31-32-46-48-34-33-47(57(48,7)38-36-49(46)56)42(5)29-30-43(9-2)41(3)4/h31,41-43,45-50,52-55,58,60-61H,8-30,32-40H2,1-7H3/t42-,43-,45+,46+,47-,48+,49+,50-,52-,53-,54-,55-,56+,57-/m1/s1

InChI Key

PMUCBXMMWUMGMV-XGTZIAFYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acorus calamus	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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Primary 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	10.22	ALOGPS
logP	15.66	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	263.38 m³·mol⁻¹	ChemAxon
Polarizability	116.57 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

163013441

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate (NP0175707)

MOL for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)

3D MOL for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)

3D SDF for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)

3D-SDF for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)

PDB for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)

3D PDB for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)

SMILES for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)

INCHI for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)

Structure for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)

3D Structure for NP0175707 ((2r,3s,4r,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl docosanoate)