NP-MRD: Showing NP-Card for (2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate (NP0311529)

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Record Information

Version

2.0

Created at

2022-09-11 07:35:02 UTC

Updated at

2022-09-11 07:35:02 UTC

NP-MRD ID

NP0311529

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate

Description

(2R,3S,5R)-6-(acetyloxy)-2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-hydroxy-5,6-dimethylheptan-3-yl acetate belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. (2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate is found in Isis hippuris. Based on a literature review very few articles have been published on (2R,3S,5R)-6-(acetyloxy)-2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-hydroxy-5,6-dimethylheptan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209352D          

 38 41  0  0  1  0            999 V2000
    1.6849   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -3.7626    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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 37 38  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112209352D          

 38 41  0  0  1  0            999 V2000
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    2.3022   -0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    0.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0311529

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O6/c1-19(29(4,5)38-21(3)34)17-28(37-20(2)33)32(8,36)27-12-11-25-24-10-9-22-18-23(35)13-15-30(22,6)26(24)14-16-31(25,27)7/h19,22,24-28,36H,9-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,28+,30+,31+,32-/m1/s1

> <INCHI_KEY>
RRTSCRXCLAHPNA-PKVVASEVSA-N

> <FORMULA>
C32H52O6

> <MOLECULAR_WEIGHT>
532.762

> <EXACT_MASS>
532.376389394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.334006465180494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5R)-6-(acetyloxy)-2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-5,6-dimethylheptan-3-yl acetate

> <JCHEM_LOGP>
5.111967443666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.793096838071243

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3266993743720743

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
146.39269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5R)-6-(acetyloxy)-2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-5,6-dimethylheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.145  -7.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.929  -7.024   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.503  -7.604   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.140  -5.498   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.566  -4.918   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.777  -3.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.561  -2.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.135  -3.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.772  -0.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.246  -0.711   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.297  -1.132   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.983   0.604   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.767   1.549   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.977   3.075   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.340   0.969   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.837  -7.079   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   38  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   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   26   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   23   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   22   19   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,5R)-6-(Acetyloxy)-2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-hydroxy-5,6-dimethylheptan-3-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₆

Average Mass

532.7620 Da

Monoisotopic Mass

532.37639 Da

IUPAC Name

(2R,3S,5R)-6-(acetyloxy)-2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-5,6-dimethylheptan-3-yl acetate

Traditional Name

(2R,3S,5R)-6-(acetyloxy)-2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxy-5,6-dimethylheptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H52O6/c1-19(29(4,5)38-21(3)34)17-28(37-20(2)33)32(8,36)27-12-11-25-24-10-9-22-18-23(35)13-15-30(22,6)26(24)14-16-31(25,27)7/h19,22,24-28,36H,9-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,28+,30+,31+,32-/m1/s1

InChI Key

RRTSCRXCLAHPNA-PKVVASEVSA-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

Species Name	Source	Reference
Isis hippuris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
20-hydroxysteroid
Steroid ester
3-oxosteroid
Hydroxysteroid
Oxosteroid
3-oxo-5-alpha-steroid
Dicarboxylic acid or derivatives
Tertiary alcohol
Ketone
Carboxylic acid ester
Cyclic ketone
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
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	5.11	ChemAxon
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	146.39 m³·mol⁻¹	ChemAxon
Polarizability	62.33 Å³	ChemAxon
Number of Rings	4	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

163049562

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,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate (NP0311529)

MOL for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D MOL for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D SDF for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D-SDF for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)

PDB for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D PDB for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)

SMILES for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)

INCHI for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)

Structure for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)

3D Structure for NP0311529 ((2r,3s,5r)-2-[(1s,3as,3br,5as,9as,9bs,11as)-9a,11a-dimethyl-7-oxo-tetradecahydrocyclopenta[a]phenanthren-1-yl]-6-(acetyloxy)-2-hydroxy-5,6-dimethylheptan-3-yl acetate)