NP-MRD: Showing NP-Card for Myrothecine C (NP0006344)

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Record Information

Version

2.0

Created at

2020-12-09 03:23:09 UTC

Updated at

2021-07-15 16:54:31 UTC

NP-MRD ID

NP0006344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myrothecine C

Provided By

NPAtlas

Description

Myrothecine C is found in Myrothecium.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119043D          

 76 82  0  0  0  0            999 V2000
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   -2.5495   -1.3079    2.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 27 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 10  2  1  0
 40 23  1  0
 17  2  1  0
 40 27  1  0
 34  3  1  0
 10  5  1  0
 17  7  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  7 48  1  1
  8 49  1  1
  9 50  1  0
  9 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
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 22 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 35 74  1  6
 36 75  1  0
 40 76  1  1
M  END


  Mrv1652307012119043D          

 76 82  0  0  0  0            999 V2000
   -1.5004   -1.3301   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -1.2986   -0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0753   -2.3605    0.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2108   -3.3427    0.8548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1900   -2.2191    1.2734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5495   -1.3079    2.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.0186    1.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8530    0.3688    1.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2129   -0.4661   -0.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2779   -1.5967   -0.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6821   -2.5697   -1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    1.8282    0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2839    2.2737    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    2.4399    2.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    2.1733   -0.1852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9562    1.1878   -0.6210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5849    0.0889    0.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0931    0.2785    0.5852 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1365    1.5192    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    2.6543    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    3.7409    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.7756   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    2.3347   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    2.5861   -1.2918 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3517    2.1198   -0.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4344    0.8771   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.3629    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4619   -0.2197   -0.8625 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9635   -1.6366   -0.6692 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2400   -2.0565   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -3.2040   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -3.6595   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -4.9415   -0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.8619    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.4944    1.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7966   -0.2059    1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -0.0117    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.4575    3.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.9972    1.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    1.5814    0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2201   -2.3965   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -0.6767   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.1533   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.9807    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -3.8795   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -3.9565    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -2.6034    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    0.6113    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.1465    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.9357    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    0.1008   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -2.7953   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    3.3641    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    1.7233    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    2.0482   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    2.7270    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    3.1880    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    2.4030   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    0.7019   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.8030   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.5493    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    0.3367   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    3.3124   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.2706   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    3.7158   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    2.8556   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    2.1548   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -0.2247   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.4783   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.6142    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -2.3466   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.4339   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -3.8098   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -1.5734    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984   -0.0956    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    2.1552    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 10  2  1  0  0  0  0
 40 23  1  0  0  0  0
 17  2  1  0  0  0  0
 40 27  1  0  0  0  0
 34  3  1  0  0  0  0
 10  5  1  0  0  0  0
 17  7  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  1  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  7 48  1  1  0  0  0
  8 49  1  1  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 11 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
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 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 35 74  1  6  0  0  0
 36 75  1  0  0  0  0
 40 76  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0006344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(=O)O[C@]2([H])\C3=C([H])/C(=O)OC([H])([H])[C@]45C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]6([H])C([H])([H])[C@]7(O[H])[C@]([H])(O[C@@]46[H])C([H])([H])[C@@]([H])(OC(=O)\C([H])=C([H])/C([H])([H])C([H])([H])[C@]12OC([H])([H])C3([H])[H])[C@]57C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O11/c1-25(34)8-9-27-14-36-20(31)11-15-6-10-37-28(21(32)24(33)40-22(15)28)7-4-3-5-19(30)38-17-12-18-29(35,26(17,27)2)13-16(25)23(27)39-18/h3,5,11,16-18,21-23,32,34-35H,4,6-10,12-14H2,1-2H3/b5-3-,15-11-/t16-,17+,18+,21-,22+,23+,25-,26+,27+,28-,29-/m0/s1

> <INCHI_KEY>
SEKPJWXEBCJPDB-CEEHUIIZSA-N

> <FORMULA>
C29H36O11

> <MOLECULAR_WEIGHT>
560.596

> <EXACT_MASS>
560.225761979

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.08130418385919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4Z,8R,9S,10R,11R,13R,14S,15S,18R,22Z,24R,27R)-10,15,27-trihydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.1^{8,11}.1^{10,14}.0^{1,24}.0^{9,18}.0^{13,18}]dotriaconta-4,22-diene-6,21,26-trione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.2584522006666673

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.108661865929129

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.155537460630722

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9293999483814783

> <JCHEM_POLAR_SURFACE_AREA>
158.05

> <JCHEM_REFRACTIVITY>
135.66509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4Z,8R,9S,10R,11R,13R,14S,15S,18R,22Z,24R,27R)-10,15,27-trihydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.1^{8,11}.1^{10,14}.0^{1,24}.0^{9,18}.0^{13,18}]dotriaconta-4,22-diene-6,21,26-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
   -1.5004   -1.3301   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -1.2986   -0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0753   -2.3605    0.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2108   -3.3427    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -2.2191    1.2734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5495   -1.3079    2.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.0186    1.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8530    0.3688    1.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2129   -0.4661   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -1.5967   -0.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6821   -2.5697   -1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    1.8282    0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2839    2.2737    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    2.4399    2.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    2.1733   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5849    0.0889    0.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0931    0.2785    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.5192    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9877    2.3347   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    2.5861   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    2.1198   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2518    0.3629    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4619   -0.2197   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.6366   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -2.0565   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -3.2040   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -3.6595   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -4.9415   -0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.8619    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.4944    1.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7966   -0.2059    1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -0.0117    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.4575    3.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.9972    1.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    1.5814    0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2201   -2.3965   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -0.6767   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.1533   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.9807    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -3.8795   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -3.9565    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -2.6034    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    0.6113    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.1465    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.9357    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    0.1008   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -2.7953   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    3.3641    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    1.7233    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    2.0482   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    2.7270    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    3.1880    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    2.4030   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    0.7019   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.8030   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.5493    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    0.3367   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    3.3124   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.2706   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    3.7158   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    2.8556   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    2.1548   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -0.2247   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.4783   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.6142    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -2.3466   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.4339   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -3.8098   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -1.5734    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984   -0.0956    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    2.1552    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
  8 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 27 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 10  2  1  0
 40 23  1  0
 17  2  1  0
 40 27  1  0
 34  3  1  0
 10  5  1  0
 17  7  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  7 48  1  1
  8 49  1  1
  9 50  1  0
  9 51  1  0
 11 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 35 74  1  6
 36 75  1  0
 40 76  1  1
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.500  -1.330  -1.765  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.817  -1.299  -0.321  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.075  -2.361   0.491  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.211  -3.343   0.855  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.190  -2.219   1.273  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.550  -1.308   2.059  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.416  -0.019   1.553  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.853   0.369   1.171  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.213  -0.466  -0.027  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.278  -1.597  -0.136  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.682  -2.570  -1.062  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.839   1.828   0.945  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.284   2.274   0.682  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.459   2.440   2.152  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.956   2.173  -0.185  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.956   1.188  -0.621  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.585   0.089   0.315  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.093   0.279   0.585  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.137   1.519   1.159  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.661   2.654   0.589  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.087   3.741   0.948  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.757   2.776  -0.346  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.988   2.335  -0.215  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.025   2.586  -1.292  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.352   2.120  -0.829  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.434   0.877  -0.300  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.252   0.363   0.236  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.462  -0.220  -0.863  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.963  -1.637  -0.669  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.240  -2.057  -1.872  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.557  -3.204  -1.873  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.774  -3.660  -0.714  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.925  -4.941  -0.536  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.044  -2.862   0.004  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.489  -0.494   1.435  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.797  -0.206   1.884  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.484  -0.012   2.420  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.339  -0.458   3.606  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.748   0.997   1.814  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.581   1.581   0.891  0.00  0.00           C+0
HETATM   41  H   UNK     0      -1.220  -2.397  -2.021  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.664  -0.677  -2.028  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.401  -1.153  -2.426  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.859  -1.981   1.542  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.578  -3.880  -0.023  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.957  -3.957   1.716  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.134  -2.603   1.618  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.050   0.611   2.389  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.467   0.147   2.069  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.212  -0.936   0.242  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.441   0.101  -0.933  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.633  -2.795  -0.916  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.309   3.364   0.847  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.997   1.723   1.332  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.462   2.048  -0.389  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.258   2.727   2.672  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.510   3.188   0.053  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.624   2.403  -1.071  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.237   0.702  -1.605  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.062   1.803  -0.967  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.413  -0.549   1.060  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.363   0.337  -0.454  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.544   3.312  -1.307  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.699   2.271  -2.274  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.070   3.716  -1.332  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.809   2.856  -0.112  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.039   2.155  -1.723  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.082  -0.225  -1.808  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.636   0.478  -1.105  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.375  -1.614   0.265  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.791  -2.347  -0.487  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.253  -1.434  -2.781  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.603  -3.810  -2.800  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.455  -1.573   1.270  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.398  -0.096   1.099  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.410   2.155   1.392  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   10   17                                             
CONECT    3    2    4   34   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6   10   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   17   48                                             
CONECT    8    7    9   12   49                                             
CONECT    9    8   10   50   51                                             
CONECT   10    9   11    2    5                                             
CONECT   11   10   52                                                       
CONECT   12    8   13   14   15                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12   56                                                       
CONECT   15   12   16   57   58                                             
CONECT   16   15   17   59   60                                             
CONECT   17   16   18    2    7                                             
CONECT   18   17   19   61   62                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   63                                                  
CONECT   23   22   24   40                                                  
CONECT   24   23   25   64   65                                             
CONECT   25   24   26   66   67                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   35   40                                             
CONECT   28   27   29   68   69                                             
CONECT   29   28   30   70   71                                             
CONECT   30   29   31   72                                                  
CONECT   31   30   32   73                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    3                                                       
CONECT   35   27   36   37   74                                             
CONECT   36   35   75                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   23   27   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

RDKit          3D

76 82  0  0  0  0  0  0  0  0999 V2000
   -1.5004   -1.3301   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -1.2986   -0.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0753   -2.3605    0.4905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2108   -3.3427    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -2.2191    1.2734 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5495   -1.3079    2.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.0186    1.5529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8530    0.3688    1.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2129   -0.4661   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -1.5967   -0.1357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6821   -2.5697   -1.0616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8386    1.8282    0.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2839    2.2737    0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    2.4399    2.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    2.1733   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    1.1878   -0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    0.0889    0.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0931    0.2785    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365    1.5192    1.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6605    2.6543    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    3.7409    0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.7756   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    2.3347   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    2.5861   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    2.1198   -0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4344    0.8771   -0.2995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    0.3629    0.2356 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4619   -0.2197   -0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.6366   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -2.0565   -1.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -3.2040   -1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737   -3.6595   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -4.9415   -0.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442   -2.8619    0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.4944    1.4348 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7966   -0.2059    1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838   -0.0117    2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.4575    3.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    0.9972    1.8138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    1.5814    0.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2201   -2.3965   -2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -0.6767   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4015   -1.1533   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.9807    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782   -3.8795   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -3.9565    1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -2.6034    1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    0.6113    2.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.1465    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.9357    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    0.1008   -0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6332   -2.7953   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    3.3641    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    1.7233    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    2.0482   -0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    2.7270    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5101    3.1880    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    2.4030   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2370    0.7019   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    1.8030   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.5493    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    0.3367   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    3.3124   -1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    2.2706   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    3.7158   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086    2.8556   -0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391    2.1548   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   -0.2247   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    0.4783   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.6142    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905   -2.3466   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.4339   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032   -3.8098   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545   -1.5734    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3984   -0.0956    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    2.1552    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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  8 12  1  0
 12 13  1  0
 12 14  1  1
 12 15  1  0
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 17 16  1  6
 17 18  1  0
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 19 20  1  0
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 20 22  1  0
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 23 24  1  0
 24 25  1  0
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 27 26  1  6
 27 28  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
 32 34  1  0
 27 35  1  0
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 35 37  1  0
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 37 39  1  0
 39 40  1  0
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 40 23  1  0
 17  2  1  0
 40 27  1  0
 34  3  1  0
 10  5  1  0
 17  7  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  7 48  1  1
  8 49  1  1
  9 50  1  0
  9 51  1  0
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 13 55  1  0
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 15 58  1  0
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 28 68  1  0
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 31 73  1  0
 35 74  1  6
 36 75  1  0
 40 76  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₁

Average Mass

560.5960 Da

Monoisotopic Mass

560.22576 Da

IUPAC Name

(1S,4Z,8R,9S,10R,11R,13R,14S,15S,18R,22Z,24R,27R)-10,15,27-trihydroxy-9,15-dimethyl-7,12,20,25,28-pentaoxaheptacyclo[21.4.3.1^{8,11}.1^{10,14}.0^{1,24}.0^{9,18}.0^{13,18}]dotriaconta-4,22-diene-6,21,26-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC12[C@H]3C[C@H]4OC5[C@H](CC14O)[C@@](C)(O)CC[C@]25COC(=O)C=C1CCO[C@@]2(CC\C=C/C(=O)O3)[C@@H](O)C(=O)O[C@H]12

InChI Identifier

InChI=1S/C29H36O11/c1-25(34)8-9-27-14-36-20(31)11-15-6-10-37-28(21(32)24(33)40-22(15)28)7-4-3-5-19(30)38-17-12-18-29(35,26(17,27)2)13-16(25)23(27)39-18/h3,5,11,16-18,21-23,32,34-35H,4,6-10,12-14H2,1-2H3/b5-3-,15-11+/t16-,17+,18+,21-,22+,23?,25-,26?,27+,28-,29?/m0/s1

InChI Key

SEKPJWXEBCJPDB-CEEHUIIZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Myrothecium	NPAtlas	16673428

Chemical Taxonomy

Classification

Not classified

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	0.89	ALOGPS
logP	0.26	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.05 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	135.67 m³·mol⁻¹	ChemAxon
Polarizability	55.08 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Showing NP-Card for Myrothecine C (NP0006344)

MOL for NP0006344 (Myrothecine C)

3D MOL for NP0006344 (Myrothecine C)

3D SDF for NP0006344 (Myrothecine C)

3D-SDF for NP0006344 (Myrothecine C)

PDB for NP0006344 (Myrothecine C)

3D PDB for NP0006344 (Myrothecine C)

SMILES for NP0006344 (Myrothecine C)

INCHI for NP0006344 (Myrothecine C)

Structure for NP0006344 (Myrothecine C)

3D Structure for NP0006344 (Myrothecine C)