NP-MRD: Showing NP-Card for L 681512-3 (NP0061180)

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Record Information

Version

2.0

Created at

2022-04-28 06:03:59 UTC

Updated at

2022-04-28 06:03:59 UTC

NP-MRD ID

NP0061180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L 681512-3

Description

[(2S,4R,5R,7S,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. L 681512-3 is found in Fusarium sp. FO-6651. Based on a literature review very few articles have been published on [(2S,4R,5R,7S,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208042D          

 61 65  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    2.0445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    2.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8400    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    4.8399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1659    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    4.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    4.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    5.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  6  0  0  0
 16 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  6  0  0  0
 14 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 24 34  1  1  0  0  0
  5 35  1  6  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  2 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
  1 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

141145  0  0  0  0  0  0  0  0999 V2000
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   -4.6606   -0.2690   -1.3422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1961   -0.3016   -1.0670 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7370    0.3103    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1594    1.5788    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2315    0.4739    2.9474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6697    1.4006    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0061180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@]1(CO1)C(C)(C)O)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCCO)[C@H](OS(O)(=O)=O)C(C)(C)[C@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C48H80O12S/c1-32(27-28-48(31-57-48)45(5,6)53)35-24-25-36-34-23-26-38-44(3,4)42(60-61(54,55)56)37(30-46(38,7)40(34)41(52)43(47(35,36)8)58-33(2)50)59-39(51)22-20-18-16-14-12-10-9-11-13-15-17-19-21-29-49/h25,32,35,37-38,41-43,49,52-53H,9-24,26-31H2,1-8H3,(H,54,55,56)/t32-,35-,37-,38-,41-,42+,43+,46+,47-,48-/m1/s1

> <INCHI_KEY>
LGHUFCYDBTXXCS-ODRJEHDCSA-N

> <FORMULA>
C48H80O12S

> <MOLECULAR_WEIGHT>
881.22

> <EXACT_MASS>
880.53704919

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.43407958858361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,4R,5R,7S,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
6.573549706166611

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.402543788827632

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3554521829192332

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1036609090492915

> <JCHEM_POLAR_SURFACE_AREA>
189.41999999999996

> <JCHEM_REFRACTIVITY>
234.68690000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,4R,5R,7S,14R,15R,16R,17R)-16-(acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.144   2.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.518   3.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.013   3.816   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.580   3.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.044   4.961   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.568   6.425   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.599   7.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.123   9.034   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.176  10.574   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.482   9.757   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.598   8.820   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.927   8.606   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.812   7.295   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.383  10.345   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.550   4.641   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.539  -4.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.816  -5.926   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0       2.667  -7.700   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0       1.897  -9.034   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.437  -6.366   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      26.674  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6   43                                                  
CONECT    2    1    3   38                                                  
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   35                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   17                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   11   16   23                                             
CONECT   16   15   17   19                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15                                                            
CONECT   24   14   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27   29                                                       
CONECT   29   28   27                                                       
CONECT   30   27   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   24                                                            
CONECT   35    5                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    2   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43    1   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

View in JSmol

Synonyms

Value	Source
[(2S,4R,5R,7S,14R,15R,16R,17R)-16-(Acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadeca-1(10),11-dien-5-yl]oxidanesulfonate	Generator
[(2S,4R,5R,7S,14R,15R,16R,17R)-16-(Acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadeca-1(10),11-dien-5-yl]oxidanesulphonate	Generator
[(2S,4R,5R,7S,14R,15R,16R,17R)-16-(Acetyloxy)-17-hydroxy-4-[(16-hydroxyhexadecanoyl)oxy]-14-[(2R)-4-[(2R)-2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-2,6,6,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadeca-1(10),11-dien-5-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₈H₈₀O₁₂S

Average Mass

881.2200 Da

Monoisotopic Mass

880.53705 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@]1(CO1)C(C)(C)O)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@]12C)[C@@]1(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCCO)[C@H](OS(O)(=O)=O)C(C)(C)[C@H]1CC3

InChI Identifier

InChI=1S/C48H80O12S/c1-32(27-28-48(31-57-48)45(5,6)53)35-24-25-36-34-23-26-38-44(3,4)42(60-61(54,55)56)37(30-46(38,7)40(34)41(52)43(47(35,36)8)58-33(2)50)59-39(51)22-20-18-16-14-12-10-9-11-13-15-17-19-21-29-49/h25,32,35,37-38,41-43,49,52-53H,9-24,26-31H2,1-8H3,(H,54,55,56)/t32-,35-,37-,38-,41-,42+,43+,46+,47-,48-/m1/s1

InChI Key

LGHUFCYDBTXXCS-ODRJEHDCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Fusarium sp. FO-6651	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
25-hydroxysteroid
Sulfated steroid skeleton
Steroid ester
11-hydroxysteroid
11-beta-hydroxysteroid
Hydroxysteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Tertiary alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	4.23	ALOGPS
logP	6.57	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	189.42 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	234.69 m³·mol⁻¹	ChemAxon
Polarizability	102.43 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

162955962

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for L 681512-3 (NP0061180)

MOL for NP0061180 (L 681512-3)

3D MOL for NP0061180 (L 681512-3)

3D SDF for NP0061180 (L 681512-3)

3D-SDF for NP0061180 (L 681512-3)

PDB for NP0061180 (L 681512-3)

3D PDB for NP0061180 (L 681512-3)

SMILES for NP0061180 (L 681512-3)

INCHI for NP0061180 (L 681512-3)

Structure for NP0061180 (L 681512-3)

3D Structure for NP0061180 (L 681512-3)