NP-MRD: Showing NP-Card for 7-O-acetyl-19,20-epoxycytochalasin C (NP0020024)

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Record Information

Version

2.0

Created at

2021-01-06 05:31:14 UTC

Updated at

2021-07-15 17:32:33 UTC

NP-MRD ID

NP0020024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-acetyl-19,20-epoxycytochalasin C

Provided By

NPAtlas

Description

7-O-acetyl-19,20-epoxycytochalasin C is found in Xylaria.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107503D          

 80 84  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -6.2633    0.3931   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    0.9450    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    2.0559   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.2071    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    2.5096   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    1.7774   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    1.6105   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    1.5285   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 22 20  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41  5  1  0
 22 10  1  0
 30 28  1  0
 18 13  1  0
 41 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  1
  7 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  1
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 23 62  1  1
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  6
 30 67  1  6
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 36 72  1  6
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  6
M  END


  Mrv1652307042107503D          

 80 84  0  0  0  0            999 V2000
   -1.4104    5.8517   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    4.6167   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    4.4206    0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    3.7005   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    2.4978    0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4626    2.4069    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    3.6894    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.3425    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    1.4460    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -0.0074    0.1196 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1957   -0.9161    1.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7314   -2.2368    0.8835 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9665   -2.1374    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.0384    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -1.9501   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -1.9613   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -2.0594   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -2.1469   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -0.7268    2.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    0.1809    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    0.8383    2.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    0.1013    0.1886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5809   -1.1291   -0.0255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2068   -2.1313    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -2.6332    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -3.7223    2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -2.2153    2.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -1.6824   -1.3285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6265   -1.2553   -2.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -2.2479   -1.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4096   -2.0534   -0.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5126   -2.3649   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -3.1662   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.8609   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -0.9488    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.4866   -0.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4320    1.0260   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    1.4950   -0.5061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2413    1.6027   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.5036   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    1.2930   -0.5853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2846    6.7078   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    5.9830   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    5.8779   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    2.5434    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    4.2024    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    3.4421    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    4.3028    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    0.7026    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    1.4407    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    2.4474    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -0.2070   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -0.4301    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -2.7307    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -2.9949    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135   -2.0276    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -1.8713    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -1.8906   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099   -2.0633   -3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.2267   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.2015    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.8581    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -3.3228    3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -4.4762    3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -4.1632    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -2.2490   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -3.2494   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -3.4065   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -1.6875   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -2.1501   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -2.8880    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    0.5095   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633    0.3931   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    0.9450    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    2.0559   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.2071    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    2.5096   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    1.7774   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    1.6105   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    1.5285   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  1  0  0  0
 22 23  1  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
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  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
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41  5  1  0  0  0  0
 22 10  1  0  0  0  0
 30 28  1  0  0  0  0
 18 13  1  0  0  0  0
 41 22  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  1  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  7 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 10 52  1  6  0  0  0
 11 53  1  1  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 23 62  1  1  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 28 66  1  6  0  0  0
 30 67  1  6  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 36 72  1  6  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
 38 77  1  0  0  0  0
 39 78  1  0  0  0  0
 40 79  1  0  0  0  0
 41 80  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0020024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C([H])/[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C(=C(C([H])([H])[H])[C@@]3([H])[C@@]([H])(N([H])C(=O)[C@@]23[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])O[C@]12[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO8/c1-16-11-10-14-22-25(39-19(4)34)18(3)17(2)24-23(15-21-12-8-7-9-13-21)33-30(37)32(22,24)29(40-20(5)35)26-28(41-26)31(6,38)27(16)36/h7-10,12-14,16,22-26,28-29,38H,11,15H2,1-6H3,(H,33,37)/b14-10-/t16-,22-,23-,24-,25+,26+,28-,29+,31-,32-/m0/s1

> <INCHI_KEY>
SYQABGFBCTXKFW-LRRRODPOSA-N

> <FORMULA>
C32H39NO8

> <MOLECULAR_WEIGHT>
565.663

> <EXACT_MASS>
565.26756722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.48523238228817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,6R,8S,10Z,13S,16R,17S)-13-(acetyloxy)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadeca-10,14-dien-2-yl acetate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.828592219999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.12771926255629

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.228417922300968

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48144126815573773

> <JCHEM_POLAR_SURFACE_AREA>
131.53

> <JCHEM_REFRACTIVITY>
149.5765

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,6R,8S,10Z,13S,16R,17S)-13-(acetyloxy)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadeca-10,14-dien-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -1.4104    5.8517   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    4.6167   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    4.4206    0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    3.7005   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    2.4978    0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4626    2.4069    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    3.6894    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.3425    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    1.4460    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -0.0074    0.1196 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1957   -0.9161    1.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7314   -2.2368    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -2.1374    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.0384    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -1.9501   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560   -1.9613   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -2.0594   -2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -2.1469   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911   -0.7268    2.1721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102    0.1809    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    0.8383    2.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    0.1013    0.1886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5809   -1.1291   -0.0255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2068   -2.1313    0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -2.6332    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -3.7223    2.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216   -2.2153    2.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -1.6824   -1.3285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6265   -1.2553   -2.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564   -2.2479   -1.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4096   -2.0534   -0.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5126   -2.3649   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -3.1662   -0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.8609   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -0.9488    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.4866   -0.8440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4320    1.0260   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    1.4950   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    1.6027   -1.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.5036   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    1.2930   -0.5853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2846    6.7078   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    5.9830   -1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    5.8779   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    2.5434    1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794    4.2024    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    3.4421    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    4.3028    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    0.7026    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626    1.4407    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    2.4474    0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -0.2070   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -0.4301    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -2.7307    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -2.9949    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3135   -2.0276    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -1.8713    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -1.8906   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099   -2.0633   -3.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9240   -2.2267   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -1.2015    3.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5839   -0.8581    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2573   -3.3228    3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -4.4762    3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430   -4.1632    2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321   -2.2490   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -3.2494   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -3.4065   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -1.6875   -2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -2.1501   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -2.8880    0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3508    0.5095   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2633    0.3931   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4710    0.9450    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418    2.0559   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    1.2071    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120    2.5096   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    1.7774   -2.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    1.6105   -2.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    1.5285   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  1  0
 20 21  2  0
 22 20  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  1
 31 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41  5  1  0
 22 10  1  0
 30 28  1  0
 18 13  1  0
 41 22  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  1
  7 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  6
 11 53  1  1
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 23 62  1  1
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  6
 30 67  1  6
 32 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 36 72  1  6
 37 73  1  0
 37 74  1  0
 37 75  1  0
 38 76  1  0
 38 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  6
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.410   5.852  -0.874  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173   4.617  -0.083  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.912   4.421   0.916  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.184   3.700  -0.408  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.033   2.498   0.380  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.463   2.407   0.754  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.047   3.689   1.319  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.209   1.343   0.632  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.680   1.446   1.073  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.755  -0.007   0.120  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.196  -0.916   1.214  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.731  -2.237   0.884  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.966  -2.137   0.028  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.210  -2.038   0.610  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.357  -1.950  -0.133  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.256  -1.961  -1.500  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.026  -2.059  -2.106  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.889  -2.147  -1.340  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.191  -0.727   2.172  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.210   0.181   1.679  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.443   0.838   2.518  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.219   0.101   0.189  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.581  -1.129  -0.026  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.207  -2.131   0.896  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.825  -2.633   1.967  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.170  -3.722   2.768  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.922  -2.215   2.306  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.876  -1.682  -1.329  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.627  -1.255  -2.367  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.156  -2.248  -1.620  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.410  -2.053  -0.963  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.513  -2.365  -2.040  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.615  -3.166  -0.083  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.913  -0.861  -0.338  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.224  -0.949   0.883  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.153   0.487  -0.844  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.432   1.026  -0.238  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.026   1.495  -0.506  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.241   1.603  -1.709  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.950   1.504  -1.694  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.115   1.293  -0.585  0.00  0.00           C+0
HETATM   42  H   UNK     0      -1.285   6.708  -0.178  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.656   5.983  -1.675  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.446   5.878  -1.245  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.693   2.543   1.155  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.279   4.202   1.903  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.868   3.442   2.034  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.480   4.303   0.517  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.245   0.703   0.525  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.763   1.441   2.153  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.073   2.447   0.729  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.120  -0.207  -0.878  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.119  -0.430   1.756  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.093  -2.731   1.838  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.141  -2.995   0.398  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.314  -2.028   1.710  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.347  -1.871   0.318  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.174  -1.891  -2.082  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.010  -2.063  -3.191  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.924  -2.227  -1.861  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.221  -1.202   3.123  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.584  -0.858   0.445  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.257  -3.323   3.711  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.936  -4.476   3.078  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.643  -4.163   2.189  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.032  -2.249  -1.738  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.117  -3.249  -2.192  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.436  -3.406  -2.350  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.302  -1.688  -2.892  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.497  -2.150  -1.627  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.185  -2.888   0.663  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.351   0.509  -1.952  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.263   0.393  -0.649  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.471   0.945   0.848  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.642   2.056  -0.618  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.607   1.207   0.420  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.512   2.510  -0.338  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.833   1.777  -2.645  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.555   1.611  -2.767  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.906   1.529  -1.155  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41   45                                             
CONECT    6    5    7    8                                                  
CONECT    7    6   46   47   48                                             
CONECT    8    6    9   10                                                  
CONECT    9    8   49   50   51                                             
CONECT   10    8   11   22   52                                             
CONECT   11   10   12   19   53                                             
CONECT   12   11   13   54   55                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15   56                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   17   58                                                  
CONECT   17   16   18   59                                                  
CONECT   18   17   13   60                                                  
CONECT   19   11   20   61                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   10   41                                             
CONECT   23   22   24   28   62                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   63   64   65                                             
CONECT   27   25                                                            
CONECT   28   23   29   30   66                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   28   67                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   68   69   70                                             
CONECT   33   31   71                                                       
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   72                                             
CONECT   37   36   73   74   75                                             
CONECT   38   36   39   76   77                                             
CONECT   39   38   40   78                                                  
CONECT   40   39   41   79                                                  
CONECT   41   40    5   22   80                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   30                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   38                                                            
CONECT   77   38                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
   -1.4104    5.8517   -0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1726    4.6167   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    4.4206    0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841    3.7005   -0.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    2.4978    0.3795 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4626    2.4069    0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    3.6894    1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    1.3425    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    1.4460    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -0.0074    0.1196 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1957   -0.9161    1.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7314   -2.2368    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -2.1374    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.0384    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2102    0.1809    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1564   -2.2479   -1.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4096   -2.0534   -0.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5126   -2.3649   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₃₉NO₈

Average Mass

565.6630 Da

Monoisotopic Mass

565.26757 Da

IUPAC Name

(1R,2S,3S,5S,6R,8S,10Z,13S,16R,17S)-13-(acetyloxy)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadeca-10,14-dien-2-yl acetate

Traditional Name

(1R,2S,3S,5S,6R,8S,10Z,13S,16R,17S)-13-(acetyloxy)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadeca-10,14-dien-2-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1C\C=C/[C@H]2[C@H](OC(C)=O)C(C)=C(C)[C@H]3[C@H](CC4=CC=CC=C4)NC(=O)[C@@]23[C@H](OC(C)=O)[C@@H]2O[C@@H]2[C@@](C)(O)C1=O

InChI Identifier

InChI=1S/C32H39NO8/c1-16-11-10-14-22-25(39-19(4)34)18(3)17(2)24-23(15-21-12-8-7-9-13-21)33-30(37)32(22,24)29(40-20(5)35)26-28(41-26)31(6,38)27(16)36/h7-10,12-14,16,22-26,28-29,38H,11,15H2,1-6H3,(H,33,37)/b14-10-/t16-,22-,23-,24-,25+,26+,28-,29+,31-,32-/m0/s1

InChI Key

SYQABGFBCTXKFW-LRRRODPOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Xylaria	NPAtlas	31271786

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	3.05	ALOGPS
logP	2.83	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	149.58 m³·mol⁻¹	ChemAxon
Polarizability	59.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Showing NP-Card for 7-O-acetyl-19,20-epoxycytochalasin C (NP0020024)

MOL for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)

3D MOL for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)

3D SDF for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)

3D-SDF for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)

PDB for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)

3D PDB for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)

SMILES for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)

INCHI for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)

Structure for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)

3D Structure for NP0020024 (7-O-acetyl-19,20-epoxycytochalasin C)