NP-MRD: Showing NP-Card for Dihydro-epi-isocucurbitacin D (NP0331544)

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Record Information

Version

1.0

Created at

2023-03-17 17:37:29 UTC

Updated at

2024-04-19 09:45:16 UTC

NP-MRD ID

NP0331544

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydro-epi-isocucurbitacin D

Description

Based on a literature review very few articles have been published on 3877-89-2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121483D          

 83 86  0  0  0  0            999 V2000
   -4.1820    2.2860    4.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    3.3304    4.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1333    2.6993    5.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -0.2604    0.0638   -4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    0.0109   -6.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.0186   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -3.5655   -5.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.8781   -6.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -2.9899   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -3.0430   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -4.1952   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.1841    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -1.8125    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -1.4152    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.9754    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.2201    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 28 29  1  6
 36 16  1  0
  2  1  1  0
  7  6  1  0
  6  5  1  0
  9  7  1  0
 16 15  1  0
 15 13  1  0
 13 12  1  0
 12 36  1  0
 12  9  1  0
  5  2  1  0
 36 37  1  1
  9 10  1  0
 22 65  1  1
 24 23  1  0
  2  3  1  0
 31 33  1  0
 31 32  1  6
 18 16  1  0
 16 17  1  6
 24 26  1  0
 36 35  1  0
 26 27  1  0
 35 33  1  0
 28 30  1  0
 26 28  1  0
  7  8  2  0
 22 31  1  0
 24 25  2  0
 21 20  2  0
 33 34  2  0
 20 19  1  0
  9 11  1  1
 19 18  1  0
 12 53  1  6
 31 18  1  0
 18 61  1  1
 21 28  1  0
  2  4  1  1
 22 23  1  0
 13 14  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
  6 47  1  0
  6 48  1  0
  5 45  1  0
  5 46  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 26 68  1  6
 23 66  1  0
 23 67  1  0
 20 64  1  0
 19 62  1  0
 19 63  1  0
 35 79  1  0
 35 80  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 15 56  1  0
 15 57  1  0
 13 54  1  1
 37 81  1  0
 37 82  1  0
 37 83  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 27 69  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 11 52  1  0
  4 44  1  0
 14 55  1  0
M  END


  Mrv1652306192121483D          

 83 86  0  0  0  0            999 V2000
   -4.1820    2.2860    4.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    3.3304    4.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7210    4.4866    5.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    2.6993    5.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.8688    3.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5763    2.8588    2.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2606    2.5590    3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    3.3355    4.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.2278    3.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3701    0.0796    3.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    1.2347    3.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    1.1087    1.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7653    2.2368    1.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0057    3.3717    0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    1.6844   -0.1356 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8738    0.3545   -0.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6746    0.7566   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.7072   -1.1979 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3666   -0.2699   -2.5565 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5732   -0.6818   -3.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -1.5848   -3.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -2.3518   -2.4952 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9684   -3.8316   -2.8700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1461   -3.9774   -3.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -5.0298   -3.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -2.7718   -4.7427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5208   -2.0389   -4.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -1.8875   -5.0355 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2708   -0.5752   -5.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.6301   -6.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -2.1545   -1.2718 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3539   -3.1499   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -2.4988    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -3.6665    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -1.4000    0.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4689   -0.1683    0.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6777   -0.5988    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    1.9497    5.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    1.3874    3.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534    2.6835    3.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    5.2175    5.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    4.1271    6.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    5.0021    4.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    3.3010    5.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    4.7402    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    4.2336    2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.9325    2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    3.2793    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    0.3201    4.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.1356    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -0.8352    3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.8501    4.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    1.2331    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    2.5583    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    4.0754    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    2.3901   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    1.5002    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -0.0532   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    1.1189   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.5810   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.7694   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -0.6952   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.8167   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -0.1716   -4.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -1.9738   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -4.4159   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -4.2788   -3.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -3.1377   -5.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -2.6417   -4.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7875   -6.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    0.0638   -4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    0.0109   -6.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.0186   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -3.5655   -5.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.8781   -6.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -2.9899   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -3.0430   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -4.1952   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.1841    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -1.8125    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -1.4152    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.9754    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.2201    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 28 29  1  6  0  0  0
 36 16  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 16 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 36  1  0  0  0  0
 12  9  1  0  0  0  0
  5  2  1  0  0  0  0
 36 37  1  1  0  0  0
  9 10  1  0  0  0  0
 22 65  1  1  0  0  0
 24 23  1  0  0  0  0
  2  3  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  1  6  0  0  0
 18 16  1  0  0  0  0
 16 17  1  6  0  0  0
 24 26  1  0  0  0  0
 36 35  1  0  0  0  0
 26 27  1  0  0  0  0
 35 33  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
  7  8  2  0  0  0  0
 22 31  1  0  0  0  0
 24 25  2  0  0  0  0
 21 20  2  0  0  0  0
 33 34  2  0  0  0  0
 20 19  1  0  0  0  0
  9 11  1  1  0  0  0
 19 18  1  0  0  0  0
 12 53  1  6  0  0  0
 31 18  1  0  0  0  0
 18 61  1  1  0  0  0
 21 28  1  0  0  0  0
  2  4  1  1  0  0  0
 22 23  1  0  0  0  0
 13 14  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 26 68  1  6  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 20 64  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 13 54  1  1  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 27 69  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 11 52  1  0  0  0  0
  4 44  1  0  0  0  0
 14 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331544

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])C(=O)[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@](O[H])(C(=O)C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17,19-20,23-24,32,35-37H,10-15H2,1-8H3/t17-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1

> <INCHI_KEY>
YQLCUPUXBKOMCZ-PYZGANRSSA-N

> <FORMULA>
C30H46O7

> <MOLECULAR_WEIGHT>
518.691

> <EXACT_MASS>
518.324353821

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.219725038956035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,10S,11S,13R,14R,15R)-14-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-4,17-dione

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.1822017353333325

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.222687804190095

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.62801575438391

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6327209707902703

> <JCHEM_POLAR_SURFACE_AREA>
132.13000000000002

> <JCHEM_REFRACTIVITY>
140.74669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11S,13R,14R,15R)-14-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-4,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -4.1820    2.2860    4.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    3.3304    4.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7210    4.4866    5.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    2.6993    5.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.8688    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    2.8588    2.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    2.5590    3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    3.3355    4.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.2278    3.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3701    0.0796    3.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    1.2347    3.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    1.1087    1.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7653    2.2368    1.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0057    3.3717    0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    1.6844   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.3545   -0.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6746    0.7566   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2190   -3.6665    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -1.4000    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9548    5.2175    5.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    4.1271    6.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4971    5.0021    4.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3638    3.3010    5.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    4.7402    3.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    4.2336    2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    1.9325    2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    3.2793    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7480    0.3201    4.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -0.1356    2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -0.8352    3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.8501    4.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    1.2331    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4540    2.5583    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395    4.0754    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    2.3901   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    1.5002    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -0.0532   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    1.1189   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.5810   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.7694   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -0.6952   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.8167   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -0.1716   -4.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -1.9738   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -4.4159   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -4.2788   -3.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -3.1377   -5.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -2.6417   -4.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7875   -6.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    0.0638   -4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    0.0109   -6.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.0186   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -3.5655   -5.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.8781   -6.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469   -2.9899   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191   -3.0430   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -4.1952   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.1841    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -1.8125    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -1.4152    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.9754    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.2201    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 28 29  1  6
 36 16  1  0
  2  1  1  0
  7  6  1  0
  6  5  1  0
  9  7  1  0
 16 15  1  0
 15 13  1  0
 13 12  1  0
 12 36  1  0
 12  9  1  0
  5  2  1  0
 36 37  1  1
  9 10  1  0
 22 65  1  1
 24 23  1  0
  2  3  1  0
 31 33  1  0
 31 32  1  6
 18 16  1  0
 16 17  1  6
 24 26  1  0
 36 35  1  0
 26 27  1  0
 35 33  1  0
 28 30  1  0
 26 28  1  0
  7  8  2  0
 22 31  1  0
 24 25  2  0
 21 20  2  0
 33 34  2  0
 20 19  1  0
  9 11  1  1
 19 18  1  0
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 31 18  1  0
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 22 23  1  0
 13 14  1  0
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 10 51  1  0
  6 47  1  0
  6 48  1  0
  5 45  1  0
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 20 64  1  0
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 35 79  1  0
 35 80  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 15 56  1  0
 15 57  1  0
 13 54  1  1
 37 81  1  0
 37 82  1  0
 37 83  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 27 69  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 11 52  1  0
  4 44  1  0
 14 55  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.182   2.286   4.400  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.105   3.330   4.704  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.721   4.487   5.497  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.133   2.699   5.535  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.447   3.869   3.414  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.576   2.859   2.657  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.261   2.559   3.367  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.214   3.336   4.208  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.476   1.228   3.047  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.370   0.080   3.597  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.700   1.235   3.798  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.793   1.109   1.532  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.765   2.237   1.063  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.006   3.372   0.665  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.572   1.684  -0.136  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.874   0.355  -0.503  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.675   0.757  -1.418  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.786  -0.707  -1.198  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.367  -0.270  -2.557  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.573  -0.682  -3.753  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.575  -1.585  -3.757  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.189  -2.352  -2.495  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.968  -3.832  -2.870  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.146  -3.977  -3.880  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.780  -5.030  -3.989  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.490  -2.772  -4.743  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.521  -2.039  -4.077  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.758  -1.888  -5.035  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.271  -0.575  -5.697  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.662  -2.630  -6.048  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.161  -2.155  -1.272  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.354  -3.150  -1.342  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.343  -2.499   0.004  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.219  -3.667   0.386  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.583  -1.400   0.742  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.469  -0.168   0.932  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.678  -0.599   1.823  0.00  0.00           C+0
HETATM   38  H   UNK     0      -4.667   1.950   5.324  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.753   1.387   3.945  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.953   2.684   3.733  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.955   5.218   5.780  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.162   4.127   6.434  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.497   5.002   4.922  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.364   3.301   5.606  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.826   4.740   3.662  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.231   4.234   2.738  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.129   1.933   2.487  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.333   3.279   1.677  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.748   0.320   4.598  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.234  -0.136   2.961  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.217  -0.835   3.717  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.559   1.850   4.548  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.174   1.233   1.027  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.454   2.558   1.851  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.640   4.075   0.436  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.608   2.390  -0.973  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.608   1.500   0.174  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.029  -0.053  -1.596  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.024   1.119  -2.390  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.081   1.581  -1.014  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.677  -0.769  -0.558  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.372  -0.695  -2.672  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.504   0.817  -2.578  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.850  -0.172  -4.673  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.207  -1.974  -2.191  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.680  -4.416  -1.991  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.867  -4.279  -3.309  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.910  -3.138  -5.688  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.286  -2.642  -4.014  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.413  -0.788  -6.528  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.260   0.064  -4.982  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.099   0.011  -6.112  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.520  -2.019  -6.349  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.056  -3.566  -5.636  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.107  -2.878  -6.960  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.047  -2.990  -0.508  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.919  -3.043  -2.273  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.036  -4.195  -1.268  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.341  -1.184   0.199  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.282  -1.813   1.710  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.263  -1.415   1.392  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.334  -0.975   2.792  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.376   0.220   2.018  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    5    3    4                                             
CONECT    3    2   41   42   43                                             
CONECT    4    2   44                                                       
CONECT    5    6    2   45   46                                             
CONECT    6    7    5   47   48                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   12   10   11                                             
CONECT   10    9   49   50   51                                             
CONECT   11    9   52                                                       
CONECT   12   13   36    9   53                                             
CONECT   13   15   12   14   54                                             
CONECT   14   13   55                                                       
CONECT   15   16   13   56   57                                             
CONECT   16   36   15   18   17                                             
CONECT   17   16   58   59   60                                             
CONECT   18   16   19   31   61                                             
CONECT   19   20   18   62   63                                             
CONECT   20   21   19   64                                                  
CONECT   21   22   20   28                                                  
CONECT   22   21   65   31   23                                             
CONECT   23   24   22   66   67                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   68                                             
CONECT   27   26   69                                                       
CONECT   28   29   30   26   21                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   73   74   75                                             
CONECT   31   33   32   22   18                                             
CONECT   32   31   76   77   78                                             
CONECT   33   31   35   34                                                  
CONECT   34   33                                                            
CONECT   35   36   33   79   80                                             
CONECT   36   16   12   37   35                                             
CONECT   37   36   81   82   83                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
   -4.1820    2.2860    4.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    3.3304    4.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7210    4.4866    5.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    2.6993    5.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    3.8688    3.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    2.8588    2.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    2.5590    3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    3.3355    4.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.2278    3.0469 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3701    0.0796    3.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    1.2347    3.7983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    1.1087    1.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7653    2.2368    1.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0057    3.3717    0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8738    0.3545   -0.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3539   -3.1499   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430   -2.4988    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -3.6665    0.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -1.4000    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -0.1683    0.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6777   -0.5988    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6080    1.5002    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289   -0.0532   -1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    1.1189   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0805    1.5810   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.7694   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721   -0.6952   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.8167   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501   -0.1716   -4.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -1.9738   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -4.4159   -1.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -4.2788   -3.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -3.1377   -5.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864   -2.6417   -4.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7875   -6.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    0.0638   -4.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    0.0109   -6.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202   -2.0186   -6.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -3.5655   -5.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.8781   -6.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9191   -3.0430   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -4.1952   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.1841    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -1.8125    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -1.4152    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -0.9754    2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.2201    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
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 36 16  1  0
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 16 15  1  0
 15 13  1  0
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  5  2  1  0
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  9 10  1  0
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  2  3  1  0
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  7  8  2  0
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  9 11  1  1
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  2  4  1  1
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  4 44  1  0
 14 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₇

Average Mass

518.6910 Da

Monoisotopic Mass

518.32435 Da

IUPAC Name

(1R,2R,5S,10S,11S,13R,14R,15R)-14-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-4,17-dione

Traditional Name

(1R,2R,5S,10S,11S,13R,14R,15R)-14-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-4,17-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C4[C@@]([H])(C([H])([H])C(=O)[C@@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]3(C(=O)C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@](O[H])(C(=O)C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17,19-20,23-24,32,35-37H,10-15H2,1-8H3/t17-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1

InChI Key

YQLCUPUXBKOMCZ-PYZGANRSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.77 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.11 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
14-alpha-methylsteroid
3-hydroxy-delta-5-steroid
3-alpha-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
3-hydroxysteroid
2-oxosteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
Delta-5-steroid
Acyloin
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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	3.11	ALOGPS
logP	2.18	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.75 m³·mol⁻¹	ChemAxon
Polarizability	57.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

60599944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

68103146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dihydro-epi-isocucurbitacin D (NP0331544)

MOL for NP0331544 (Dihydro-epi-isocucurbitacin D)

3D MOL for NP0331544 (Dihydro-epi-isocucurbitacin D)

3D SDF for NP0331544 (Dihydro-epi-isocucurbitacin D)

3D-SDF for NP0331544 (Dihydro-epi-isocucurbitacin D)

PDB for NP0331544 (Dihydro-epi-isocucurbitacin D)

3D PDB for NP0331544 (Dihydro-epi-isocucurbitacin D)

SMILES for NP0331544 (Dihydro-epi-isocucurbitacin D)

INCHI for NP0331544 (Dihydro-epi-isocucurbitacin D)

Structure for NP0331544 (Dihydro-epi-isocucurbitacin D)

3D Structure for NP0331544 (Dihydro-epi-isocucurbitacin D)