NP-MRD: Showing NP-Card for (1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one (NP0220443)

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Record Information

Version

2.0

Created at

2022-09-05 21:45:13 UTC

Updated at

2022-09-05 21:45:13 UTC

NP-MRD ID

NP0220443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one

Description

Anomanolide D belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one is found in Tubocapsicum anomalum. Based on a literature review very few articles have been published on anomanolide D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223452D          

 37 42  0  0  1  0            999 V2000
    5.0486   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.5448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2064    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    2.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8906    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2328    2.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6770    3.6756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    3.4986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4371    3.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    4.3172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
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  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
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  6 20  1  0  0  0  0
  2 20  1  0  0  0  0
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 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
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 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
M  END

     RDKit          3D

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  1 40  1  0
M  END


  Mrv1652309052223452D          

 37 42  0  0  1  0            999 V2000
    5.0486   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    0.5448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7962   -1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645   -0.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3688   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268   -1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5518   -1.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3688   -1.7484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1200   -2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5343   -2.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  5 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
  6 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  1  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0220443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@@H](OC(=O)[C@]1(C)O)[C@H](C2)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@H](Cl)[C@]4(O)[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H39ClO8/c1-23-11-16(17(12-23)37-22(33)26(23,4)34)27(35)21(32)10-15-13-9-18(29)28(36)20(31)6-5-19(30)25(28,3)14(13)7-8-24(15,27)2/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16+,17-,18+,20+,21-,23-,24+,25+,26+,27-,28+/m1/s1

> <INCHI_KEY>
SHCLKNUPAXEEPB-ACABIRPMSA-N

> <FORMULA>
C28H39ClO8

> <MOLECULAR_WEIGHT>
539.06

> <EXACT_MASS>
538.2333459

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.08013981674958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R,7S)-7-[(1S,2R,6S,7R,8S,10S,11S,13R,14S,15S)-8-chloro-6,7,13,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one

> <JCHEM_LOGP>
1.3892973996666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.515970653410793

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.948404624825217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2524178728038278

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
133.7115

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R,7S)-7-[(1S,2R,6S,7R,8S,10S,11S,13R,14S,15S)-8-chloro-6,7,13,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.424  -0.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.300   1.017   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.719   1.616   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.909   3.144   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.681   4.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.263   3.474   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.034   4.404   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.225   5.932   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       4.997   6.861   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       7.644   6.531   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.416   7.460   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.835   8.059   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.607   8.988   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.253   8.658   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.482   7.729   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.291   6.200   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.519   5.271   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.872   5.601   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.100   4.672   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.072   1.946   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.809   1.065   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.256  -0.408   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.327  -1.636   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.796  -0.438   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.943  -1.971   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.183  -1.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.183  -2.646   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.387  -3.606   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.044  -5.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.820  -1.876   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.387  -0.146   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.888  -0.489   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.557  -1.876   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.097  -1.876   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.888  -3.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.291  -3.901   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.197  -4.772   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   18                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    5   10   19                                             
CONECT   19   18                                                            
CONECT   20    6    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    2   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   35                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉ClO₈

Average Mass

539.0600 Da

Monoisotopic Mass

538.23335 Da

IUPAC Name

(1R,4R,5R,7S)-7-[(1S,2R,6S,7R,8S,10S,11S,13R,14S,15S)-8-chloro-6,7,13,14-tetrahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@@H](OC(=O)[C@]1(C)O)[C@H](C2)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@H](Cl)[C@]4(O)[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C28H39ClO8/c1-23-11-16(17(12-23)37-22(33)26(23,4)34)27(35)21(32)10-15-13-9-18(29)28(36)20(31)6-5-19(30)25(28,3)14(13)7-8-24(15,27)2/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16+,17-,18+,20+,21-,23-,24+,25+,26+,27-,28+/m1/s1

InChI Key

SHCLKNUPAXEEPB-ACABIRPMSA-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
Tubocapsicum anomalum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

24-hydroxysteroid
Prostaglandin skeleton
Steroid lactone
Eicosanoid
Androstane-skeleton
17-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Oxosteroid
1-oxosteroid
Hydroxysteroid
5-hydroxysteroid
4-hydroxysteroid
Halo-steroid
6-halo-steroid
Caprolactone
Cyclohexenone
Oxepane
Delta_valerolactone
Delta valerolactone
Fatty acyl
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Halohydrin
Chlorohydrin
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
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	1.39	ChemAxon
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.71 m³·mol⁻¹	ChemAxon
Polarizability	56.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

C00038462

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

102086555

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one (NP0220443)

MOL for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)

3D MOL for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)

3D SDF for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)

3D-SDF for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)

PDB for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)

3D PDB for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)

SMILES for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)

INCHI for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)

Structure for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)

3D Structure for NP0220443 ((1r,4r,5r,7s)-7-[(1s,2r,3as,3bs,5s,5ar,6s,9ar,9bs,11as)-5-chloro-1,2,5a,6-tetrahydroxy-9a,11a-dimethyl-9-oxo-2h,3h,3ah,3bh,4h,5h,6h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-4-hydroxy-4,5-dimethyl-2-oxabicyclo[3.2.1]octan-3-one)