NP-MRD: Showing NP-Card for (3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0306070)

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Record Information

Version

2.0

Created at

2022-09-10 22:19:04 UTC

Updated at

2022-09-10 22:19:04 UTC

NP-MRD ID

NP0306070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one

Description

Petuniasterone A belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. (3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one is found in Petunia hybrida. (3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one was first documented in 1989 (PMID: 2813491). Based on a literature review very few articles have been published on Petuniasterone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112200192D          

 39 44  0  0  1  0            999 V2000
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  6 39  1  0  0  0  0
M  END

     RDKit          2D

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M  END


  Mrv1652309112200192D          

 39 44  0  0  1  0            999 V2000
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   10.4103   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8080   -0.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4211   -0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8188   -1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6034   -0.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6473   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8627   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2496   -1.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0780   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4649   -1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2934   -2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5088   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8957   -2.4514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6408   -3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4798   -2.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -2.3253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4919   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -3.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -3.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -3.6646    0.0000 O   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 14 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  6 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  6 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)C[C@@]12OC(C)(C)[C@](C)(C[C@@H](O1)[C@@H](C)C1CCC3[C@@H]4C(O)CC5=CC(=O)C=C[C@]5(C)C4CC[C@]13C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O6S/c1-18(25-16-31(6)28(2,3)37-32(36-25,38-31)17-26(35)39-7)21-8-9-22-27-23(11-13-30(21,22)5)29(4)12-10-20(33)14-19(29)15-24(27)34/h10,12,14,18,21-25,27,34H,8-9,11,13,15-17H2,1-7H3/t18-,21?,22?,23?,24?,25+,27-,29-,30+,31-,32-/m0/s1

> <INCHI_KEY>
GOWJWMZOBOZFNW-VZTRAHGGSA-N

> <FORMULA>
C32H46O6S

> <MOLECULAR_WEIGHT>
558.77

> <EXACT_MASS>
558.301510375

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.563706790059356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,10S,15R)-9-hydroxy-2,15-dimethyl-14-[(1S)-1-[(1S,3R,5S)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_LOGP>
5.558266094666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.999797332443993

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.874091643096268

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6105893959781526

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
154.5951

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,10S,15R)-9-hydroxy-2,15-dimethyl-14-[(1S)-1-[(1S,3R,5S)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-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      14.033 -12.899   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      12.904 -11.851   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      13.247 -10.350   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.719  -9.896   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.118  -9.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.461  -7.801   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.962  -7.458   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.630  -6.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.170  -6.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.940  -7.404   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.940  -4.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.314  -3.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.458  -2.300   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.792  -3.070   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.257  -2.594   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.577  -1.087   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.433  -0.057   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.042  -0.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.186  -1.642   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.651  -1.166   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.795  -2.197   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      27.260  -1.721   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      25.475  -3.703   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.010  -4.179   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.866  -3.148   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.546  -4.655   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.401  -3.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.081  -5.131   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.616  -5.606   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.472  -4.576   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.996  -6.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.962  -4.683   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.461  -4.340   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.118  -2.839   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.893  -6.071   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.257  -5.301   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.589  -3.913   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.755  -5.643   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.257  -6.841   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   35   39                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   15   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   14   11   31                                             
CONECT   31   30                                                            
CONECT   32    8   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33    6                                                       
CONECT   36   33   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36    6                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₆S

Average Mass

558.7700 Da

Monoisotopic Mass

558.30151 Da

IUPAC Name

(2R,10S,15R)-9-hydroxy-2,15-dimethyl-14-[(1S)-1-[(1S,3R,5S)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CSC(=O)C[C@@]12OC(C)(C)[C@](C)(C[C@@H](O1)[C@@H](C)C1CCC3[C@@H]4C(O)CC5=CC(=O)C=C[C@]5(C)C4CC[C@]13C)O2

InChI Identifier

InChI=1S/C32H46O6S/c1-18(25-16-31(6)28(2,3)37-32(36-25,38-31)17-26(35)39-7)21-8-9-22-27-23(11-13-30(21,22)5)29(4)12-10-20(33)14-19(29)15-24(27)34/h10,12,14,18,21-25,27,34H,8-9,11,13,15-17H2,1-7H3/t18-,21?,22?,23?,24?,25+,27-,29-,30+,31-,32-/m0/s1

InChI Key

GOWJWMZOBOZFNW-VZTRAHGGSA-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
Petunia hybrida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
7-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Ortho ester
Dioxepane
Carboxylic acid orthoester
1,3-dioxepane
Meta-dioxane
Cyclic alcohol
Meta-dioxolane
Carbothioic s-ester
Cyclic ketone
Thiocarboxylic acid ester
Secondary alcohol
Orthocarboxylic acid derivative
Ketone
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
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	5.56	ChemAxon
pKa (Strongest Acidic)	16.87	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.6 m³·mol⁻¹	ChemAxon
Polarizability	63.56 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

5143753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6711641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hassan R, Teuscher E, Grundemann E, Franke P, Hiller K, May A, Mahmood S: [Immunosuppressive and virostatic actions of sterones from Petunia hybrida Vilm]. Pharmazie. 1989 Jul;44(7):484-8. [PubMed:2813491 ]
LOTUS database [Link]

Showing NP-Card for (3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0306070)

MOL for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D MOL for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D SDF for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D-SDF for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

PDB for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D PDB for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

SMILES for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

INCHI for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

Structure for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D Structure for NP0306070 ((3bs,9ar,11ar)-4-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(1s,3r,5s)-5,6,6-trimethyl-1-[2-(methylsulfanyl)-2-oxoethyl]-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1h,2h,3h,3ah,3bh,4h,5h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)