NP-MRD: Showing NP-Card for (2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (NP0210817)

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Record Information

Version

2.0

Created at

2022-09-05 08:48:17 UTC

Updated at

2022-09-05 08:48:17 UTC

NP-MRD ID

NP0210817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Description

(2R,3S,5S)-2-{[(3S,5S,6R)-5-hydroxy-6-{[(2R,5S,11S,14S,15R)-11-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on (2R,3S,5S)-2-{[(3S,5S,6R)-5-hydroxy-6-{[(2R,5S,11S,14S,15R)-11-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210482D          

 47 52  0  0  1  0            999 V2000
    5.9481    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3238    3.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5661    4.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641    5.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2776    6.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    6.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8467    6.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197    6.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4237    4.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0117    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    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
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  6 16  1  0  0  0  0
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  4 18  1  0  0  0  0
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 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
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 31 43  1  0  0  0  0
 35 43  1  0  0  0  0
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 28 45  1  0  0  0  0
 23 45  1  0  0  0  0
 21 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END

     RDKit          3D

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  1  2  1  0
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 31 30  1  0
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 29 28  2  0
 28 45  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  0
 18  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  4  3  1  0
 16  6  1  0
 45 23  1  0
 28 26  1  0
 31 32  1  0
 43 35  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  1
 46102  1  1
 47103  1  0
 21 68  1  1
 23 69  1  1
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 32 81  1  6
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  6
 41 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  1  0
 44 99  1  0
 31 80  1  1
 30 78  1  0
 30 79  1  0
 29 77  1  0
 45100  1  0
 45101  1  0
 38 90  1  1
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 18 64  1  1
 19 65  1  0
 19 66  1  0
 19 67  1  0
  4 52  1  1
  7 53  1  0
  9 54  1  6
 10 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  6
 13 59  1  0
 14 60  1  1
 15 61  1  0
 16 62  1  1
 17 63  1  0
M  END


  Mrv1652309052210482D          

 47 52  0  0  1  0            999 V2000
    5.9481    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3238    3.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5661    4.8516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641    5.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2776    6.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    6.9158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8487    6.0873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8467    6.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4197    6.0839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    4.8481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4237    4.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    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  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  1  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 31 43  1  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  1  0  0  0
 28 45  1  0  0  0  0
 23 45  1  0  0  0  0
 21 46  1  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0210817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CC=C3C2)C(C)O)OC(C)[C@@H]1O[C@]1(O)OC(CO)[C@@H](O)C(O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O13/c1-16(36)20-10-13-33(41)22-7-6-18-14-19(8-11-31(18,3)21(22)9-12-32(20,33)4)45-30-26(39)28(43-5)27(17(2)44-30)47-34(42)29(40)25(38)24(37)23(15-35)46-34/h6,16-17,19-30,35-42H,7-15H2,1-5H3/t16?,17?,19-,20+,21?,22?,23?,24+,25?,26-,27-,28?,29-,30-,31-,32+,33-,34+/m0/s1

> <INCHI_KEY>
NXVFWUOHRQCNPA-TZKCSQJISA-N

> <FORMULA>
C34H56O13

> <MOLECULAR_WEIGHT>
672.809

> <EXACT_MASS>
672.372091863

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.53821055981237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5S)-2-{[(3S,5S,6R)-5-hydroxy-6-{[(2R,5S,11S,14S,15R)-11-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_LOGP>
0.05912033066666578

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.989808730037117

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.273601738247288

> <JCHEM_PKA_STRONGEST_BASIC>
-2.690494782402209

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999995

> <JCHEM_REFRACTIVITY>
166.61979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,5S)-2-{[(3S,5S,6R)-5-hydroxy-6-{[(2R,5S,11S,14S,15R)-11-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.103   6.292   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.671   7.101   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      15.990   9.056   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.986  10.596   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.318  11.369   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.314  12.909   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.651  11.363   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.647  12.903   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.319  10.590   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.983  11.357   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.323   9.050   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.991   8.277   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.452  -1.269   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.573   3.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   16                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    6   17                                                  
CONECT   17   16                                                            
CONECT   18    4   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29   45                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   43                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   43                                             
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   31   35   44                                             
CONECT   44   43                                                            
CONECT   45   28   23                                                       
CONECT   46   21    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆O₁₃

Average Mass

672.8090 Da

Monoisotopic Mass

672.37209 Da

IUPAC Name

(2R,3S,5S)-2-{[(3S,5S,6R)-5-hydroxy-6-{[(2R,5S,11S,14S,15R)-11-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1[C@H](O)[C@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CC=C3C2)C(C)O)OC(C)[C@@H]1O[C@]1(O)OC(CO)[C@@H](O)C(O)[C@@H]1O

InChI Identifier

InChI=1S/C34H56O13/c1-16(36)20-10-13-33(41)22-7-6-18-14-19(8-11-31(18,3)21(22)9-12-32(20,33)4)45-30-26(39)28(43-5)27(17(2)44-30)47-34(42)29(40)25(38)24(37)23(15-35)46-34/h6,16-17,19-30,35-42H,7-15H2,1-5H3/t16?,17?,19-,20+,21?,22?,23?,24+,25?,26-,27-,28?,29-,30-,31-,32+,33-,34+/m0/s1

InChI Key

NXVFWUOHRQCNPA-TZKCSQJISA-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Pregnane-skeleton
20-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Orthocarboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.059	ChemAxon
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	166.62 m³·mol⁻¹	ChemAxon
Polarizability	72.54 Å³	ChemAxon
Number of Rings	6	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

162817519

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (NP0210817)

MOL for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)

3D MOL for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)

3D SDF for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)

3D-SDF for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)

PDB for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)

3D PDB for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)

SMILES for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)

INCHI for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)

Structure for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)

3D Structure for NP0210817 ((2r,3s,5s)-2-{[(3s,5s,6r)-6-{[(1s,3as,7s,9ar,11ar)-3a-hydroxy-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-5-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4,5-tetrol)