NP-MRD: Showing NP-Card for (1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate (NP0245519)

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Record Information

Version

2.0

Created at

2022-09-07 06:37:48 UTC

Updated at

2022-09-07 06:37:48 UTC

NP-MRD ID

NP0245519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate

Description

(1S,2R,5S,9S,10R,11S,12S,14R,15R,16S,17S)-16-(acetyloxy)-5,9,17-trihydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-12-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. (1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate is found in Isis hippuris. Based on a literature review very few articles have been published on (1S,2R,5S,9S,10R,11S,12S,14R,15R,16S,17S)-16-(acetyloxy)-5,9,17-trihydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-12-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208372D          

 41 45  0  0  1  0            999 V2000
    2.8747    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    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
    3.0683   -2.4895    0.0000 C   0  0  2  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
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9805   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -2.5216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4004   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -1.7173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0654   -1.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  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  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
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 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 33 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  1  0  0  0
 29 41  1  6  0  0  0
 41  5  1  1  0  0  0
 19 41  1  0  0  0  0
M  END

     RDKit          3D

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 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 28 79  1  6
 26 77  1  6
 27 78  1  0
 21 73  1  6
 24 74  1  0
 24 75  1  0
 24 76  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
M  END


  Mrv1652309072208372D          

 41 45  0  0  1  0            999 V2000
    2.8747    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    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
    3.0683   -2.4895    0.0000 C   0  0  2  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
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9805   -3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -2.5216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4004   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -1.7173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0654   -1.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  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
    4.4247   -3.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   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
    4.9853   -1.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   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  0  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  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  2  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
    4.1731   -1.7404    0.0000 C   0  0  2  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  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  1  0  0  0
 29 41  1  6  0  0  0
 41  5  1  1  0  0  0
 19 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O7/c1-16(2)18(4)33(8)15-24(33)17(3)23-14-26(40-19(5)35)28-27-25(38)13-21-12-22(37)10-11-32(21,7)29(27)30(39)31(34(23,28)9)41-20(6)36/h13,16-18,22-31,37-39H,10-12,14-15H2,1-9H3/t17-,18+,22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+/m0/s1

> <INCHI_KEY>
PBGIWVYQPIDSJK-UXJNTDHUSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.72058056489851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,9S,10R,11S,12S,14R,15R,16S,17S)-16-(acetyloxy)-5,9,17-trihydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-12-yl acetate

> <JCHEM_LOGP>
3.558566614666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.630737409417744

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.786866876860472

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972665525213062

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
156.46820000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,9S,10R,11S,12S,14R,15R,16S,17S)-16-(acetyloxy)-5,9,17-trihydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-12-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.366   1.588   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.316   0.049   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.958  -0.678   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.830  -6.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.041  -4.707   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.747  -3.871   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.384  -3.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.855  -2.752   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.255  -2.158   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.598  -0.657   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.217  -2.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.245  -8.229   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.206  -9.949   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.790  -3.249   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   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   11   10   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    7   20   21   41                                             
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   28   40                                             
CONECT   40   39                                                            
CONECT   41   29    5   19                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,5S,9S,10R,11S,12S,14R,15R,16S,17S)-16-(Acetyloxy)-5,9,17-trihydroxy-2,15-dimethyl-14-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-12-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₄O₇

Average Mass

574.7990 Da

Monoisotopic Mass

574.38695 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]1C[C@H](OC(C)=O)[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](OC(C)=O)[C@]12C

InChI Identifier

InChI=1S/C34H54O7/c1-16(2)18(4)33(8)15-24(33)17(3)23-14-26(40-19(5)35)28-27-25(38)13-21-12-22(37)10-11-32(21,7)29(27)30(39)31(34(23,28)9)41-20(6)36/h13,16-18,22-31,37-39H,10-12,14-15H2,1-9H3/t17-,18+,22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+/m0/s1

InChI Key

PBGIWVYQPIDSJK-UXJNTDHUSA-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
3-hydroxy-delta-5-steroid
3-hydroxysteroid
7-hydroxysteroid
3-beta-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
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	3.56	ChemAxon
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.47 m³·mol⁻¹	ChemAxon
Polarizability	66.72 Å³	ChemAxon
Number of Rings	5	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

9278941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

11103800

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate (NP0245519)

MOL for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D MOL for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D SDF for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D-SDF for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

PDB for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D PDB for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

SMILES for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

INCHI for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

Structure for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)

3D Structure for NP0245519 ((1r,3s,3as,3br,4s,7s,9ar,9bs,10s,11s,11ar)-11-(acetyloxy)-4,7,10-trihydroxy-9a,11a-dimethyl-1-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-3-yl acetate)