NP-MRD: Showing NP-Card for 7-O-acetyl-19,20-epoxycytochalasin D (NP0020025)

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Record Information

Version

2.0

Created at

2021-01-06 05:31:17 UTC

Updated at

2021-07-15 17:32:34 UTC

NP-MRD ID

NP0020025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Provided By

NPAtlas

Description

7-O-acetyl-19,20-epoxycytochalasin D 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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    7.4323    0.7991    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169   -0.8673   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -2.3149   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -2.0853    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -0.5384   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    1.4485   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    2.5068    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    3.1143   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    1.5052   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  1
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  1  0
 40 41  1  0
 40  2  1  0
 27  8  1  0
 38 33  1  0
 21 19  1  0
 39 27  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  6 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  6
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 13 55  1  0
 13 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  6
 21 62  1  6
 22 63  1  1
 25 64  1  0
 25 65  1  0
 25 66  1  0
 30 67  1  0
 31 68  1  6
 32 69  1  0
 32 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  6
 40 77  1  6
 41 78  1  0
 41 79  1  0
 41 80  1  0
M  END


  Mrv1652307042107503D          

 80 84  0  0  0  0            999 V2000
    1.2198    3.8099    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    2.6972   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    2.4862   -0.8081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4844    3.1188   -2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    4.0361   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    4.6910   -3.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    4.3426   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    0.9566   -1.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3512    0.6229   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.4343   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    0.5334   -0.8250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2828   -0.7247   -0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6289   -0.2683   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -1.7782    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -1.5642    1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.9723   -0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9607   -3.7705   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -3.8371    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -3.0704   -0.7401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4330   -2.2846   -1.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258   -2.1484   -0.7465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4817   -1.1599    0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1912   -1.7784    1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.1516    2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -2.8053    3.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -1.9475    2.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.2091    0.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2511    0.9163    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    1.7446    1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.5031    2.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    0.4663    1.5709 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0210   -0.4121    2.1346 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3108   -0.4875    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    0.3204    1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    0.1850    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -0.7487    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327   -1.5762   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -1.4103    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.3393    0.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9836    1.6191   -0.5227 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3516    2.1496   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    4.5720    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    4.0201    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    2.8651   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    4.5746   -4.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    4.2465   -4.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    5.8014   -3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    0.9382   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    0.4776   -3.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    0.1757   -2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    0.6337    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    1.4363   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -1.0593   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630   -0.0634    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.0099   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    0.7102   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -3.3860   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -3.6508   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -4.8290   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -3.9799    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -4.1664   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -2.5748   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -1.0495    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -3.4869    4.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -2.0361    4.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -3.3343    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    0.2800    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.5193    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.4317    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.0826    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    1.0364    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    0.7991    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169   -0.8673   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -2.3149   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -2.0853    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -0.5384   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    1.4485   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    2.5068    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    3.1143   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    1.5052   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  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
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40  2  1  0  0  0  0
 27  8  1  0  0  0  0
 38 33  1  0  0  0  0
 21 19  1  0  0  0  0
 39 27  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
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  8 48  1  6  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 12 53  1  6  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  6  0  0  0
 21 62  1  6  0  0  0
 22 63  1  1  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 68  1  6  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  6  0  0  0
 40 77  1  6  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020025

> <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([H])[H])[C@@]([H])(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]

> <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/h7-10,12-14,16-17,22-26,28-29,38H,3,11,15H2,1-2,4-6H3,(H,33,37)/b14-10-/t16-,17+,22-,23-,24-,25+,26+,28-,29+,31-,32-/m0/s1

> <INCHI_KEY>
YHZFHLRLOBSXDU-YMMQSTKFSA-N

> <FORMULA>
C32H39NO8

> <MOLECULAR_WEIGHT>
565.663

> <EXACT_MASS>
565.26756722

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.319866847413216

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.9301837149999996

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.143920622464776

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.228645286605493

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3268655172637335

> <JCHEM_POLAR_SURFACE_AREA>
131.53

> <JCHEM_REFRACTIVITY>
148.7706

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    1.2198    3.8099    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    2.6972   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    2.4862   -0.8081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4844    3.1188   -2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    4.0361   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    4.6910   -3.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    4.3426   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    0.9566   -1.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3512    0.6229   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.4343   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    0.5334   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828   -0.7247   -0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6289   -0.2683   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -1.7782    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -1.5642    1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.9723   -0.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9607   -3.7705   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -3.8371    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -3.0704   -0.7401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4330   -2.2846   -1.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258   -2.1484   -0.7465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4817   -1.1599    0.3160 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1912   -1.7784    1.4171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -2.1516    2.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5625   -2.8053    3.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -1.9475    2.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    0.2091    0.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2511    0.9163    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    1.7446    1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7372    0.5031    2.3126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    0.4663    1.5709 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0210   -0.4121    2.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108   -0.4875    1.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3890    0.3204    1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646    0.1850    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -0.7487    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327   -1.5762   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783   -1.4103    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.3393    0.1801 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9836    1.6191   -0.5227 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3516    2.1496   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    4.5720    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    4.0201    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    2.8651   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5962    4.5746   -4.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    4.2465   -4.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    5.8014   -3.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    0.9382   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    0.4776   -3.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    0.1757   -2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    0.6337    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597    1.4363   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769   -1.0593   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630   -0.0634    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249   -1.0099   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    0.7102   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -3.3860   -2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0014   -3.6508   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -4.8290   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -3.9799    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -4.1664   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -2.5748   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -1.0495    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -3.4869    4.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -2.0361    4.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043   -3.3343    3.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6531    0.2800    3.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.5193    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -1.4317    2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.0826    3.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    1.0364    2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323    0.7991    1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6169   -0.8673   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -2.3149   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -2.0853    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -0.5384   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    1.4485   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    2.5068    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    3.1143   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    1.5052   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  1
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  1
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 31 39  1  0
 39 40  1  0
 40 41  1  0
 40  2  1  0
 27  8  1  0
 38 33  1  0
 21 19  1  0
 39 27  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  6 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  6
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  6
 13 54  1  0
 13 55  1  0
 13 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  6
 21 62  1  6
 22 63  1  1
 25 64  1  0
 25 65  1  0
 25 66  1  0
 30 67  1  0
 31 68  1  6
 32 69  1  0
 32 70  1  0
 34 71  1  0
 35 72  1  0
 36 73  1  0
 37 74  1  0
 38 75  1  0
 39 76  1  6
 40 77  1  6
 41 78  1  0
 41 79  1  0
 41 80  1  0
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       1.220   3.810   0.399  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.970   2.697  -0.267  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.409   2.486  -0.808  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.484   3.119  -2.101  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.474   4.036  -2.416  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.549   4.691  -3.756  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.340   4.343  -1.573  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.456   0.957  -1.076  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.351   0.623  -2.119  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.625   0.434  -2.044  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.370   0.533  -0.825  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.283  -0.725  -0.773  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.629  -0.268  -0.258  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.772  -1.778   0.097  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.072  -1.564   1.303  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.017  -2.972  -0.178  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.961  -3.771  -1.149  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.070  -3.837   0.963  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.706  -3.070  -0.740  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.433  -2.285  -1.808  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.626  -2.148  -0.747  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.482  -1.160   0.316  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.191  -1.778   1.417  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.321  -2.152   2.606  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.563  -2.805   3.635  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.520  -1.948   2.828  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.011   0.209   0.106  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.251   0.916   1.396  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.140   1.745   1.744  0.00  0.00           O+0
HETATM   30  N   UNK     0       0.737   0.503   2.313  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.981   0.466   1.571  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.021  -0.412   2.135  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.311  -0.488   1.437  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.389   0.320   1.730  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.565   0.185   1.024  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.700  -0.749   0.017  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.633  -1.576  -0.300  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.478  -1.410   0.426  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.568   0.339   0.180  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.984   1.619  -0.523  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.352   2.150  -0.179  0.00  0.00           C+0
HETATM   42  H   UNK     0       0.439   4.572   0.556  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.195   4.020   0.815  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.220   2.865  -0.237  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.596   4.575  -4.107  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.849   4.247  -4.471  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.385   5.801  -3.660  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.515   0.938  -1.726  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.011   0.478  -3.212  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.253   0.176  -2.945  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.950   0.634   0.129  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.060   1.436  -0.951  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.477  -1.059  -1.817  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.563  -0.063   0.838  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.425  -1.010  -0.452  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.917   0.710  -0.724  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.841  -3.386  -2.175  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.001  -3.651  -0.807  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.623  -4.829  -1.161  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.021  -3.980   1.199  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.415  -4.166  -0.967  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.405  -2.575  -1.012  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.509  -1.050   0.785  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.075  -3.487   4.243  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.942  -2.036   4.315  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.404  -3.334   3.184  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.653   0.280   3.352  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.357   1.519   1.846  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.638  -1.432   2.301  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.305  -0.083   3.193  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.275   1.036   2.507  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.432   0.799   1.222  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.617  -0.867  -0.547  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.732  -2.315  -1.094  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.660  -2.085   0.152  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.941  -0.538  -0.383  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.137   1.448  -1.649  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.513   2.507   0.837  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.533   3.114  -0.783  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.163   1.505  -0.595  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2    1    3   40                                                  
CONECT    3    2    4    8   44                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   45   46   47                                             
CONECT    7    5                                                            
CONECT    8    3    9   27   48                                             
CONECT    9    8   10   49                                                  
CONECT   10    9   11   50                                                  
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   14   53                                             
CONECT   13   12   54   55   56                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16   57   58   59                                             
CONECT   18   16   60                                                       
CONECT   19   16   20   21   61                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   19   62                                             
CONECT   22   21   23   27   63                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   64   65   66                                             
CONECT   26   24                                                            
CONECT   27   22   28    8   39                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   67                                                  
CONECT   31   30   32   39   68                                             
CONECT   32   31   33   69   70                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35   71                                                  
CONECT   35   34   36   72                                                  
CONECT   36   35   37   73                                                  
CONECT   37   36   38   74                                                  
CONECT   38   37   33   75                                                  
CONECT   39   31   40   27   76                                             
CONECT   40   39   41    2   77                                             
CONECT   41   40   78   79   80                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
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
    1.2198    3.8099    0.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    2.6972   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    2.4862   -0.8081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4844    3.1188   -2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    4.0361   -2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492    4.6910   -3.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401    4.3426   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    0.9566   -1.0759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3512    0.6229   -2.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    0.4343   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    0.5334   -0.8250 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,15S,16R,17S)-13-(acetyloxy)-17-benzyl-6-hydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadec-10-en-2-yl acetate

Traditional Name

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

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@@H](\C=C/C[C@H](C)C(=O)[C@](C)(O)[C@H]3O[C@H]3[C@H]2OC(C)=O)[C@H](OC(C)=O)C1=C

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/h7-10,12-14,16-17,22-26,28-29,38H,3,11,15H2,1-2,4-6H3,(H,33,37)/b14-10-/t16-,17+,22-,23-,24-,25+,26+,28-,29+,31-,32-/m0/s1

InChI Key

YHZFHLRLOBSXDU-YMMQSTKFSA-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	3.19	ALOGPS
logP	2.93	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-0.33	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	148.77 m³·mol⁻¹	ChemAxon
Polarizability	59.32 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 D (NP0020025)

MOL for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)

3D MOL for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)

3D SDF for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)

3D-SDF for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)

PDB for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)

3D PDB for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)

SMILES for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)

INCHI for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)

Structure for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)

3D Structure for NP0020025 (7-O-acetyl-19,20-epoxycytochalasin D)