NP-MRD: Showing NP-Card for (1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate (NP0288361)

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Record Information

Version

2.0

Created at

2022-09-09 18:01:59 UTC

Updated at

2022-09-09 18:01:59 UTC

NP-MRD ID

NP0288361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate

Description

(1S,2S,3S,5S,7R,9S,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-17-yl acetate belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence. (1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate is found in Isis hippuris. Based on a literature review very few articles have been published on (1S,2S,3S,5S,7R,9S,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-17-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220022D          

 38 43  0  0  1  0            999 V2000
    4.8888    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964    2.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.6241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0480    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5161    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0192   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3949   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5192    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  6  7  1  6  0  0  0
  8  6  1  1  0  0  0
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  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
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 13 12  1  6  0  0  0
 11 13  1  0  0  0  0
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  8 20  1  0  0  0  0
 13 20  1  0  0  0  0
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  9 22  1  0  0  0  0
 22 23  1  1  0  0  0
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 25 37  1  0  0  0  0
 22 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092220022D          

 38 43  0  0  1  0            999 V2000
    4.8888    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6085    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5161    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2995    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0192   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071   -0.8489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3949   -0.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8631   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5192    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7040    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2358    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    0.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7629   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    0.9666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7228    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5401    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    2.3821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7606    2.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5248    3.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5660    4.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3131    3.4424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4968    4.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9179    2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7518    1.7357    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  6  0  0  0
  8  6  1  1  0  0  0
  8  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
 13 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  1  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 25 37  1  0  0  0  0
 22 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0288361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-23(29)16(3)21-9-10-22-20-12-25-32(38-25)13-19(34)11-24(35)31(32,8)26(20)27(36)28(30(21,22)7)37-18(5)33/h15-17,19-28,34-36H,9-14H2,1-8H3/t16-,17-,19-,20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,30+,31+,32-/m0/s1

> <INCHI_KEY>
WONLWKSLTBTTRD-LXRLIJEYSA-N

> <FORMULA>
C32H52O6

> <MOLECULAR_WEIGHT>
532.762

> <EXACT_MASS>
532.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
61.99682633476749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,5S,7R,9S,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-17-yl acetate

> <JCHEM_LOGP>
3.535743940999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.513466256783822

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.766704591189054

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7650641254906

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
144.24349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,7R,9S,11S,12S,15R,16R,17S,18S)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.126   7.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.603   5.657   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.087   5.386   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.595   4.480   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.072   3.032   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.556   2.761   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.563   3.938   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.033   1.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.026   0.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.502  -1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.986  -1.585   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.471  -1.856   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.994  -0.407   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.478  -0.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.485   0.499   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.969   0.228   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.008   1.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.524   2.218   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.047   3.667   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.517   1.041   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.040   2.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.542   0.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.757  -0.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.032   0.325   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.604   1.804   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.549   3.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.075   2.809   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.969   4.447   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.753   5.392   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.180   5.972   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.256   7.510   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.651   6.426   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.994   7.927   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.780   5.378   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.252   5.832   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.437   3.877   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.065   1.854   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.737   3.240   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   37                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   20                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   13                                                       
CONECT   13   12   11   14   20                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    8   13   21                                             
CONECT   21   20                                                            
CONECT   22    9   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28   30                                                       
CONECT   30   29   28   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   25   22    5   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,5S,7R,9S,11S,12S,15R,16R,17S,18S)-3,5,18-Trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2S)-2-methyl-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-17-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₆

Average Mass

532.7620 Da

Monoisotopic Mass

532.37639 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@]12C

InChI Identifier

InChI=1S/C32H52O6/c1-15(2)17(4)29(6)14-23(29)16(3)21-9-10-22-20-12-25-32(38-25)13-19(34)11-24(35)31(32,8)26(20)27(36)28(30(21,22)7)37-18(5)33/h15-17,19-28,34-36H,9-14H2,1-8H3/t16-,17-,19-,20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,30+,31+,32-/m0/s1

InChI Key

WONLWKSLTBTTRD-LXRLIJEYSA-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 gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Gorgostanes and derivatives

Direct Parent

Gorgostanes and derivatives

Alternative Parents

Substituents

Gorgostane-skeleton
Steroid ester
1-hydroxysteroid
Hydroxysteroid
5,6-epoxysteroid
Oxepane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
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	3.54	ChemAxon
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.24 m³·mol⁻¹	ChemAxon
Polarizability	62 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	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

162916644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate (NP0288361)

MOL for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D MOL for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D SDF for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D-SDF for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

PDB for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D PDB for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

SMILES for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

INCHI for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

Structure for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)

3D Structure for NP0288361 ((1s,2s,3s,5s,7r,9s,11s,12s,15r,16r,17s,18s)-3,5,18-trihydroxy-2,16-dimethyl-15-[(1r)-1-[(1r,2s)-2-methyl-2-[(2s)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadecan-17-yl acetate)