NP-MRD: Showing NP-Card for {6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid (NP0271462)

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Record Information

Version

1.0

Created at

2022-09-08 17:45:50 UTC

Updated at

2022-09-08 17:45:50 UTC

NP-MRD ID

NP0271462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid

Description

{6-Hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-8-yl}oxidanesulfonic acid belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. {6-Hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-en-8-yl}oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519492D          

 49 53  0  0  0  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  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
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -4.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1322   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -4.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -5.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -6.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    1.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2943    1.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6443   -4.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487   -3.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -4.2531    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
  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
  9 11  1  0  0  0  0
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  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 19 40  1  0  0  0  0
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 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 46 49  1  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
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    5.4849   -1.5568   -1.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7220    0.7461   -0.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2719    0.9739    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3771    0.6118    1.3141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8791    0.6019    1.3195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3014    1.0797    2.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -0.7453    1.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7009   -0.5400    0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9811   -0.9960    1.3977 S   0  0  0  0  0  6  0  0  0  0  0  0
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 44 93  1  0
 45 94  1  6
 46 95  1  0
  7 62  1  6
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 11 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  6
 13 71  1  0
 13 72  1  0
 14 73  1  1
 19 74  1  0
 20 75  1  1
 21 76  1  6
 22 77  1  0
 23 78  1  1
 28 79  1  0
 29 80  1  1
 35 82  1  0
 35 83  1  0
 37 84  1  0
 37 85  1  0
 37 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 34 81  1  0
M  END


  Mrv1533004161519492D          

 49 53  0  0  0  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  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
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -4.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -4.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1322   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597   -4.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0194   -5.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073   -5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -6.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  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
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   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
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569    1.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    1.3633    0.0000 O   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
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  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
    9.0458   -0.8691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3261   -0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8218   -1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699   -0.5888    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  0  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
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  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
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6443   -4.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487   -3.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006   -4.2531    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
  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 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
 17 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  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 14 43  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0271462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(C)C1=CC(O)OC1=O)C1CCC2(C)C3CC(OS(O)(=O)=O)C4C(O)C(OS(O)(=O)=O)C(CC4(C)C3=CCC12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O16S3/c1-15(17-12-23(31)43-27(17)33)6-7-16(2)18-8-10-30(5)20-13-21(44-47(34,35)36)24-25(32)26(46-49(40,41)42)22(45-48(37,38)39)14-28(24,3)19(20)9-11-29(18,30)4/h9,12,15-16,18,20-26,31-32H,6-8,10-11,13-14H2,1-5H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)

> <INCHI_KEY>
DSGAPWPCWDLLPP-UHFFFAOYSA-N

> <FORMULA>
C30H46O16S3

> <MOLECULAR_WEIGHT>
758.86

> <EXACT_MASS>
758.194798923

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.86619425871646

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-8-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-2.451549012418033

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9344478630644328

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4588551670887044

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3731210484289393

> <JCHEM_POLAR_SURFACE_AREA>
257.55999999999995

> <JCHEM_REFRACTIVITY>
170.31289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-hydroxy-14-[5-(5-hydroxy-2-oxo-5H-furan-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-8-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.468  -8.926   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.994  -9.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.061  -8.027   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.447  -8.699   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.805  -7.972   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      11.236 -10.224   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.720 -10.495   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.048 -11.881   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      10.875   1.368   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      12.053   2.360   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.698   0.375   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.883   2.545   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.377  -0.716   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   32  S   UNK     0      16.886  -1.622   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0      17.409  -0.174   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      18.334  -2.146   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.437  -1.099   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   46  S   UNK     0      14.793  -7.416   0.000  0.00  0.00           S+0
HETATM   47  O   UNK     0      14.269  -8.864   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.344  -6.893   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      16.241  -7.939   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14    2   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   43                                             
CONECT   18   17                                                            
CONECT   19   17   20   40                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21   28   38                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   30   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   27   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   19   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   14   17   44                                             
CONECT   44   43                                                            
CONECT   45   36   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
{6-hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl}oxidanesulfonate	Generator
{6-hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl}oxidanesulphonate	Generator
{6-hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-1(17)-en-8-yl}oxidanesulphonic acid	Generator
{6-hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-8-yl}oxidanesulfonate	Generator
{6-hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-8-yl}oxidanesulphonate	Generator
{6-hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulphooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-8-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₀H₄₆O₁₆S₃

Average Mass

758.8600 Da

Monoisotopic Mass

758.19480 Da

IUPAC Name

{6-hydroxy-14-[5-(5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-8-yl}oxidanesulfonic acid

Traditional Name

{6-hydroxy-14-[5-(5-hydroxy-2-oxo-5H-furan-3-yl)hexan-2-yl]-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-en-8-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(C)C1=CC(O)OC1=O)C1CCC2(C)C3CC(OS(O)(=O)=O)C4C(O)C(OS(O)(=O)=O)C(CC4(C)C3=CCC12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C30H46O16S3/c1-15(17-12-23(31)43-27(17)33)6-7-16(2)18-8-10-30(5)20-13-21(44-47(34,35)36)24-25(32)26(46-49(40,41)42)22(45-48(37,38)39)14-28(24,3)19(20)9-11-29(18,30)4/h9,12,15-16,18,20-26,31-32H,6-8,10-11,13-14H2,1-5H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)

InChI Key

DSGAPWPCWDLLPP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

Sulfated steroid skeleton
4-hydroxysteroid
Hydroxysteroid
Terpene lactone
Sesquiterpenoid
Pinguisane sesquiterpenoid
Cyclitol or derivatives
2-furanone
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Dihydrofuran
Organic sulfuric acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
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	-0.68	ALOGPS
logP	-2.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	257.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	170.31 m³·mol⁻¹	ChemAxon
Polarizability	73.87 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

74052659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid (NP0271462)

MOL for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)

3D MOL for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)

3D SDF for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)

3D-SDF for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)

PDB for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)

3D PDB for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)

SMILES for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)

INCHI for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)

Structure for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)

3D Structure for NP0271462 ({6-hydroxy-1-[5-(5-hydroxy-2-oxo-5h-furan-3-yl)hexan-2-yl]-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acid)