NP-MRD: Showing NP-Card for (1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one (NP0307835)

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Record Information

Version

2.0

Created at

2022-09-11 01:14:46 UTC

Updated at

2022-09-11 01:14:46 UTC

NP-MRD ID

NP0307835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one

Description

Serfurosterone A belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on Serfurosterone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203142D          

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M  END

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M  END


  Mrv1652309112203142D          

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    1.9671   -4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3892   -4.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -5.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944   -6.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -5.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -6.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -4.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2671   -2.3703    0.0000 C   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
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  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
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  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  1  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  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   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  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 10 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 25  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 20 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0307835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)CC[C@H]1O[C@H](O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C1=CC=C(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O9/c1-29(2,38)11-10-27-32(5,42-28(41-27)25-7-6-18(17-34)40-25)26-9-13-33(39)20-14-22(35)21-15-23(36)24(37)16-30(21,3)19(20)8-12-31(26,33)4/h6-7,14,19,21,23-24,26-28,34,36-39H,8-13,15-17H2,1-5H3/t19-,21-,23+,24-,26-,27+,28+,30+,31+,32+,33+/m0/s1

> <INCHI_KEY>
DOEMUYSOEFOKLD-GEEPUZIISA-N

> <FORMULA>
C33H48O9

> <MOLECULAR_WEIGHT>
588.738

> <EXACT_MASS>
588.329833126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
65.47131004563558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(2R,4R,5R)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_LOGP>
1.9878394566666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.776604402344873

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.299902028623286

> <JCHEM_PKA_STRONGEST_BASIC>
-2.627430736200579

> <JCHEM_POLAR_SURFACE_AREA>
149.82

> <JCHEM_REFRACTIVITY>
154.8437

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5R,7R,11S,14S,15R)-4,5,11-trihydroxy-14-[(2R,4R,5R)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <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       6.399  -8.778   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.842  -9.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.285  -9.855   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.304 -10.760   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.380  -7.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.400  -6.686   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.881  -6.942   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.195  -8.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.672  -8.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.593  -9.193   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.848 -10.711   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.483 -11.423   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.384 -10.345   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.135 -10.600   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.673 -12.043   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.070  -8.966   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.417  -6.575   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.232  -4.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   10                                                       
CONECT   17    9   18                                                       
CONECT   18   17    7   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   41                                             
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   29   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   25   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   20   23   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₈O₉

Average Mass

588.7380 Da

Monoisotopic Mass

588.32983 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(O)CC[C@H]1O[C@H](O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C1=CC=C(CO)O1

InChI Identifier

InChI=1S/C33H48O9/c1-29(2,38)11-10-27-32(5,42-28(41-27)25-7-6-18(17-34)40-25)26-9-13-33(39)20-14-22(35)21-15-23(36)24(37)16-30(21,3)19(20)8-12-31(26,33)4/h6-7,14,19,21,23-24,26-28,34,36-39H,8-13,15-17H2,1-5H3/t19-,21-,23+,24-,26-,27+,28+,30+,31+,32+,33+/m0/s1

InChI Key

DOEMUYSOEFOKLD-GEEPUZIISA-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 cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Ecdysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
2-hydroxysteroid
14-hydroxysteroid
6-oxosteroid
3-beta-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-7-steroid
Cyclohexenone
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Furan
Tertiary alcohol
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Aromatic alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

101838581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one (NP0307835)

MOL for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D MOL for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D SDF for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D-SDF for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

PDB for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D PDB for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

SMILES for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

INCHI for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

Structure for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)

3D Structure for NP0307835 ((1s,3as,5ar,7r,8s,9ar,9br,11ar)-3a,7,8-trihydroxy-1-[(2r,4r,5r)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-one)