NP-MRD: Showing NP-Card for {7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid (NP0225271)

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Record Information

Version

1.0

Created at

2022-09-06 03:56:53 UTC

Updated at

2022-09-06 03:56:53 UTC

NP-MRD ID

NP0225271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid

Description

({7-[(Acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-7-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as cycloartanols and derivatives. {7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid is found in Penicillus capitatus. These are steroids containing a cycloartanol moiety ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-7-yl}methoxy)sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241509132D          

 41 45  0  0  0  0            999 V2000
    9.4728    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -1.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    1.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    0.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15 37  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 40  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END


  Mrv1533004241509132D          

 41 45  0  0  0  0            999 V2000
    9.4728    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    4.1580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -1.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    1.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072    0.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 19 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15 37  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10 40  1  0  0  0  0
 13 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(COC(C)=O)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O8S/c1-20(2)15-23(34)16-21(3)24-9-11-29(6)25-7-8-26-30(18-39-22(4)33,19-40-41(36,37)38)27(35)10-12-31(26)17-32(25,31)14-13-28(24,29)5/h20-21,24-26H,7-19H2,1-6H3,(H,36,37,38)

> <INCHI_KEY>
RGBNWLMKBHYXRX-UHFFFAOYSA-N

> <FORMULA>
C32H50O8S

> <MOLECULAR_WEIGHT>
594.8

> <EXACT_MASS>
594.322639744

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.17118981627776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxy)sulfonic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
5.272120706000001

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.17754661716977

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5730672767240028

> <JCHEM_PKA_STRONGEST_BASIC>
-6.764812480095587

> <JCHEM_POLAR_SURFACE_AREA>
124.04000000000002

> <JCHEM_REFRACTIVITY>
153.69499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      17.683   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.577   8.767   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.106   7.762   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.192  -0.078   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.722  -1.524   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.735  -2.706   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.239  -1.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.523   1.625   0.000  0.00  0.00           O+0
HETATM   27  S   UNK     0      -1.855   0.852   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0      -2.628   2.184   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.082  -0.480   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.187   0.079   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.403   5.550   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   40                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   40                                             
CONECT   14   13                                                            
CONECT   15   13   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20   25   31                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   19   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   18   36   37                                             
CONECT   36   35   37                                                       
CONECT   37   36   15   35   38                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   10   13   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-7-yl}methoxy)sulfonate	Generator
({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-7-yl}methoxy)sulphonate	Generator
({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-7-yl}methoxy)sulphonic acid	Generator
({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxy)sulfonate	Generator
({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxy)sulphonate	Generator
({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₃₂H₅₀O₈S

Average Mass

594.8000 Da

Monoisotopic Mass

594.32264 Da

IUPAC Name

({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxy)sulfonic acid

Traditional Name

{7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(=O)C4(COC(C)=O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C32H50O8S/c1-20(2)15-23(34)16-21(3)24-9-11-29(6)25-7-8-26-30(18-39-22(4)33,19-40-41(36,37)38)27(35)10-12-31(26)17-32(25,31)14-13-28(24,29)5/h20-21,24-26H,7-19H2,1-6H3,(H,36,37,38)

InChI Key

RGBNWLMKBHYXRX-UHFFFAOYSA-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
Penicillus capitatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
23-oxosteroid
3-oxosteroid
Oxosteroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	2.61	ALOGPS
logP	5.27	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.04 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	153.7 m³·mol⁻¹	ChemAxon
Polarizability	66.17 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid (NP0225271)

MOL for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)

3D MOL for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)

3D SDF for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)

3D-SDF for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)

PDB for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)

3D PDB for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)

SMILES for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)

INCHI for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)

Structure for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)

3D Structure for NP0225271 ({7-[(acetyloxy)methyl]-12,16-dimethyl-15-(6-methyl-4-oxoheptan-2-yl)-6-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-7-yl}methoxysulfonic acid)