NP-MRD: Showing NP-Card for (1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate (NP0269778)

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Record Information

Version

2.0

Created at

2022-09-08 15:22:47 UTC

Updated at

2022-09-08 15:22:47 UTC

NP-MRD ID

NP0269778

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate

Description

11-Oacetyl-NGA0187 belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review very few articles have been published on 11-Oacetyl-NGA0187.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217222D          

 39 42  0  0  1  0            999 V2000
    1.8357   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6190   -0.6539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  7 16  1  0  0  0  0
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 38 39  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082217222D          

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    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26  9  1  1  0  0  0
 27 26  1  6  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 35 34  1  6  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0269778

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3[C@@H](O)C(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](C[C@]12C)OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O7/c1-16(2)17(3)9-10-18(4)27-24(38-19(5)33)14-22-26-28(25(39-20(6)34)15-32(22,27)8)31(7)12-11-21(35)13-23(31)29(36)30(26)37/h9-10,16-18,21-28,30,35,37H,11-15H2,1-8H3/b10-9+/t17-,18+,21-,22-,23+,24-,25-,26-,27-,28-,30+,31-,32-/m0/s1

> <INCHI_KEY>
RGLFIQOXXMIOAC-LHBLEUNKSA-N

> <FORMULA>
C32H50O7

> <MOLECULAR_WEIGHT>
546.745

> <EXACT_MASS>
546.35565395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.88297675615346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,9R,10S,11S,13S,14R,15S,17S)-17-(acetyloxy)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,9-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <JCHEM_LOGP>
3.991924444333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.234840874422815

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12955548309018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6963801855600567

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
149.00220000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,9R,10S,11S,13S,14R,15S,17S)-17-(acetyloxy)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,9-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       3.427  -5.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.419  -3.846   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.935  -4.117   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.813   1.738   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.084   3.254   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.907   4.247   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.533   3.777   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   16                                             
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11    7   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    9   27   38                                                  
CONECT   27   26    5   28                                                  
CONECT   28   27   29   30   35                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   28   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   26   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₇

Average Mass

546.7450 Da

Monoisotopic Mass

546.35565 Da

IUPAC Name

(1S,2R,5S,7S,9R,10S,11S,13S,14R,15S,17S)-17-(acetyloxy)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,9-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

Traditional Name

(1S,2R,5S,7S,9R,10S,11S,13S,14R,15S,17S)-17-(acetyloxy)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5,9-dihydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3[C@@H](O)C(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](C[C@]12C)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C32H50O7/c1-16(2)17(3)9-10-18(4)27-24(38-19(5)33)14-22-26-28(25(39-20(6)34)15-32(22,27)8)31(7)12-11-21(35)13-23(31)29(36)30(26)37/h9-10,16-18,21-28,30,35,37H,11-15H2,1-8H3/b10-9+/t17-,18+,21-,22-,23+,24-,25-,26-,27-,28-,30+,31-,32-/m0/s1

InChI Key

RGLFIQOXXMIOAC-LHBLEUNKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Steroid ester
6-oxosteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
3-beta-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-hydroxysteroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.99	ChemAxon
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149 m³·mol⁻¹	ChemAxon
Polarizability	62.88 Å³	ChemAxon
Number of Rings	4	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

34981573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584331

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate (NP0269778)

MOL for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D MOL for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D SDF for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D-SDF for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

PDB for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D PDB for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

SMILES for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

INCHI for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

Structure for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D Structure for NP0269778 ((1r,2s,3as,3bs,4r,5as,7s,9ar,9bs,10s,11as)-10-(acetyloxy)-1-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-4,7-dihydroxy-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)