NP-MRD: Showing NP-Card for [(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0230647)

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Record Information

Version

2.0

Created at

2022-09-06 11:10:06 UTC

Updated at

2022-09-06 11:10:06 UTC

NP-MRD ID

NP0230647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid

Description

[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5-bis(sulfooxy)-14-[(2R,4E)-5,6,6,7-tetramethyloct-4-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-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. [(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid is found in Topsentia halichondrioides. Based on a literature review very few articles have been published on [(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5-bis(sulfooxy)-14-[(2R,4E)-5,6,6,7-tetramethyloct-4-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-8-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213102D          

 46 49  0  0  1  0            999 V2000
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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
    3.0683   -2.4895    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
    3.5218   -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  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  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  2  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
    7.1701    0.2471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  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  2  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
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    8.6667   -2.8075    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
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    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
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 21 22  1  6  0  0  0
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 23 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
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 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  1  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
    6.0801   -1.7801   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0136    0.2744    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.3498   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    0.4162   -1.2991 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9060    0.3905   -2.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.0243   -1.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5439   -1.3939   -2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6110   -0.7913    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447    0.2823    0.5453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3196   -0.2732   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9212   -0.3468    0.0223 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.2959   -1.7187    0.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1830    0.6571    1.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9726    0.0329   -1.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8863    1.5592    0.1452 C   0  0  1  0  0  0  0  0  0  0  0  0
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 28 29  1  0
 29 32  1  0
 29 30  2  0
 29 31  2  0
 39  7  1  0
 39 10  1  0
 36 11  1  0
 34 19  1  0
 45 95  1  0
 45 96  1  0
 45 97  1  0
 44 94  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  6
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  6
 11 63  1  1
 12 64  1  0
 12 65  1  0
 13 66  1  1
 18 67  1  0
 19 68  1  6
 20 69  1  0
 20 70  1  0
 21 71  1  1
 26 72  1  0
 27 73  1  6
 33 75  1  0
 33 76  1  0
 35 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  6
 37 81  1  0
 37 82  1  0
 38 83  1  0
 38 84  1  0
 40 85  1  0
 40 86  1  0
 40 87  1  0
 32 74  1  0
M  END


  Mrv1652309062213102D          

 46 49  0  0  1  0            999 V2000
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  1  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
    3.0683   -2.4895    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
    3.5218   -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  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  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  2  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
    7.1701    0.2471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153   -0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    1.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  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  2  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
    9.2974   -2.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292   -2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281   -1.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667   -2.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  1  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
    7.1487   -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
    7.6443   -4.7487    0.0000 O   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  1  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  1  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  2  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
   -0.0853   -4.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7366   -3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  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  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10 39  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  1  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230647

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H54O12S3/c1-18(2)29(5,6)20(4)10-9-19(3)22-11-12-23-21-15-26(41-44(32,33)34)25-16-27(42-45(35,36)37)28(43-46(38,39)40)17-31(25,8)24(21)13-14-30(22,23)7/h10,18-19,21-28H,9,11-17H2,1-8H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b20-10+/t19-,21+,22-,23+,24+,25-,26+,27+,28+,30-,31-/m1/s1

> <INCHI_KEY>
XXSWYTSITMIFFJ-RSRLLJISSA-N

> <FORMULA>
C31H54O12S3

> <MOLECULAR_WEIGHT>
714.94

> <EXACT_MASS>
714.277740701

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.48129563295488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5-bis(sulfooxy)-14-[(2R,4E)-5,6,6,7-tetramethyloct-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
6.212831908333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.9062403558991585

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.428464999485896

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999998

> <JCHEM_REFRACTIVITY>
171.71920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5-bis(sulfooxy)-14-[(2R,4E)-5,6,6,7-tetramethyloct-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.363  -7.289   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       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      13.384   0.461   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      13.655  -1.055   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.113   1.977   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.900   0.732   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   23  S   UNK     0      17.355  -4.248   0.000  0.00  0.00           S+0
HETATM   24  O   UNK     0      18.348  -5.425   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.532  -3.255   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.178  -5.241   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0      14.793  -7.416   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0      13.344  -6.893   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      16.241  -7.939   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.269  -8.864   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.375  -6.928   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.057  -8.818   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.104  -9.089   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.524 -10.515   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.630  -8.878   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   13   20   34                                                  
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   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27   34                                                       
CONECT   34   33   19   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   11   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   10    7   40                                             
CONECT   40   39                                                            
CONECT   41    2   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-Dimethyl-4,5-bis(sulfooxy)-14-[(2R,4E)-5,6,6,7-tetramethyloct-4-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulfonate	Generator
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-Dimethyl-4,5-bis(sulphooxy)-14-[(2R,4E)-5,6,6,7-tetramethyloct-4-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonate	Generator
[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-Dimethyl-4,5-bis(sulphooxy)-14-[(2R,4E)-5,6,6,7-tetramethyloct-4-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-8-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₁H₅₄O₁₂S₃

Average Mass

714.9400 Da

Monoisotopic Mass

714.27774 Da

IUPAC Name

[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5-bis(sulfooxy)-14-[(2R,4E)-5,6,6,7-tetramethyloct-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

Traditional Name

[(1S,2R,4S,5S,7S,8S,10S,11S,14R,15R)-2,15-dimethyl-4,5-bis(sulfooxy)-14-[(2R,4E)-5,6,6,7-tetramethyloct-4-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(C)(C)C(\C)=C\C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4C[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C31H54O12S3/c1-18(2)29(5,6)20(4)10-9-19(3)22-11-12-23-21-15-26(41-44(32,33)34)25-16-27(42-45(35,36)37)28(43-46(38,39)40)17-31(25,8)24(21)13-14-30(22,23)7/h10,18-19,21-28H,9,11-17H2,1-8H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/b20-10+/t19-,21+,22-,23+,24+,25-,26+,27+,28+,30-,31-/m1/s1

InChI Key

XXSWYTSITMIFFJ-RSRLLJISSA-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
Topsentia halichondrioides	LOTUS Database	35616633

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
Sulfated steroid skeleton
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	6.21	ChemAxon
pKa (Strongest Acidic)	-2.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	190.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	171.72 m³·mol⁻¹	ChemAxon
Polarizability	75.48 Å³	ChemAxon
Number of Rings	4	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

5034742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6602309

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid (NP0230647)

MOL for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D MOL for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D SDF for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D-SDF for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

PDB for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D PDB for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

SMILES for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

INCHI for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

Structure for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)

3D Structure for NP0230647 ([(1r,3as,3bs,5s,5as,7s,8s,9ar,9bs,11ar)-9a,11a-dimethyl-7,8-bis(sulfooxy)-1-[(2r,4e)-5,6,6,7-tetramethyloct-4-en-2-yl]-tetradecahydro-1h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid)