NP-MRD: Showing NP-Card for cephalezomine D (NP0029837)

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Record Information

Version

2.0

Created at

2021-06-19 21:21:38 UTC

Updated at

2021-06-29 23:57:27 UTC

NP-MRD ID

NP0029837

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cephalezomine D

Provided By

JEOL Database JEOL Logo

Description

cephalezomine D is found in Cephalotaxus harringtonia and Cephalotaxus harringtonia var. nana. cephalezomine D was first documented in 2000 (Morita, H., et al.). Based on a literature review very few articles have been published on Cephalezomine D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123213D          

 76 80  0  0  0  0            999 V2000
   -1.9848    5.5123   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    4.1398   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    3.8234   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    4.6208   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    2.3344   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9921    1.8899   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    2.0321    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1149    2.4780    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.7516    0.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9904    2.2600    0.8691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0184    2.3701    2.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8442    3.8134    2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    1.8083    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.6003    2.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3630   -3.3005   -4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5689   -2.6195   -4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.0767   -5.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -1.9848    5.5123   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    4.1398   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    3.8234   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    4.6208   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    2.3344   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1149    2.4780    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9904    2.2600    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    2.3701    2.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5149   -0.2264    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 38  1  0
  7 15  1  0
 38 37  1  0
  7  9  1  0
 37 33  1  0
  9 10  1  0
 23 36  1  0
 10 11  1  0
 30 31  1  0
  7  5  1  0
 31 32  2  0
  5  3  1  0
 29 28  1  0
  3  2  1  0
 33 34  2  0
  2  1  1  0
 36 18  1  0
  3  4  2  0
 18 19  1  0
 15 16  2  0
 19 22  2  0
  7  8  1  1
 23 22  1  1
 20 21  1  0
 27 23  1  0
  5  6  1  0
 34 35  1  0
  5 43  1  6
 33 32  1  0
 11 14  1  1
 28 27  1  0
 11 12  1  0
 30 29  1  0
 11 13  1  0
 29 70  1  0
 29 71  1  0
 28 68  1  0
 28 69  1  0
 31 72  1  0
 34 73  1  0
 38 75  1  0
 38 76  1  0
 36 74  1  1
 18 57  1  1
 22 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  8 45  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
  6 44  1  0
 14 56  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
M  END


  Mrv1652306192123213D          

 76 80  0  0  0  0            999 V2000
   -1.9848    5.5123   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    4.1398   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    3.8234   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    4.6208   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    2.3344   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9921    1.8899   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    2.0321    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1149    2.4780    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.7516    0.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9904    2.2600    0.8691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0184    2.3701    2.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8442    3.8134    2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    1.8083    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.6003    2.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.5041    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -0.2264    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    0.1016   -0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.2993   -0.9905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7659   -1.5799   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -1.5258    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.8070    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.8548   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -1.7759   -3.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6019   -3.0156   -4.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5191   -2.5535   -5.1896 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0950   -1.1105   -5.3629 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9237   -0.6656   -3.9841 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2873    0.6214   -3.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1080    0.7949   -4.3943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2551   -0.0804   -3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    0.3263   -4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -0.3614   -4.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.4392   -3.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.8813   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.2124   -3.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.7811   -2.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8158   -1.9833   -3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583   -1.0875   -3.7845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9192   -0.0778   -4.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    5.7688   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    5.6587   -3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    6.1601   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.7995   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    2.3263    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    2.0893    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.6522   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    3.8242    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.2168    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    2.8234    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    4.2119    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137    4.4705    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    3.8703    3.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7597    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.8263    4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.3764    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.6516    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -1.8995   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.7364    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -2.8234    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.0706    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -2.0639   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -3.8918   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -3.3005   -4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -3.1425   -6.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -2.6195   -4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.0767   -5.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.5278   -5.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    0.9009   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.3755   -4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.8344   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.7261   -5.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    1.1851   -5.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -2.7397   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -2.8597   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2376   -1.6763   -4.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525   -0.5920   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  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
 26 27  1  0  0  0  0
 35 30  2  0  0  0  0
 19 20  1  0  0  0  0
 18 17  1  0  0  0  0
 32 39  1  0  0  0  0
 17 15  1  0  0  0  0
 39 38  1  0  0  0  0
  7 15  1  0  0  0  0
 38 37  1  0  0  0  0
  7  9  1  0  0  0  0
 37 33  1  0  0  0  0
  9 10  1  0  0  0  0
 23 36  1  0  0  0  0
 10 11  1  0  0  0  0
 30 31  1  0  0  0  0
  7  5  1  0  0  0  0
 31 32  2  0  0  0  0
  5  3  1  0  0  0  0
 29 28  1  0  0  0  0
  3  2  1  0  0  0  0
 33 34  2  0  0  0  0
  2  1  1  0  0  0  0
 36 18  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  1  0  0  0  0
 15 16  2  0  0  0  0
 19 22  2  0  0  0  0
  7  8  1  1  0  0  0
 23 22  1  1  0  0  0
 20 21  1  0  0  0  0
 27 23  1  0  0  0  0
  5  6  1  0  0  0  0
 34 35  1  0  0  0  0
  5 43  1  6  0  0  0
 33 32  1  0  0  0  0
 11 14  1  1  0  0  0
 28 27  1  0  0  0  0
 11 12  1  0  0  0  0
 30 29  1  0  0  0  0
 11 13  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
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 34 73  1  0  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 36 74  1  1  0  0  0
 18 57  1  1  0  0  0
 22 61  1  0  0  0  0
 24 62  1  0  0  0  0
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 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  8 45  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
  6 44  1  0  0  0  0
 14 56  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 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
M  END
> <DATABASE_ID>
NP0029837

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)OC([H])([H])[H])[C@@](O[H])(C(=O)O[C@]1([H])C(OC([H])([H])[H])=C([H])[C@@]23N(C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C2=C(C([H])=C4OC([H])([H])OC4=C2[H])[C@]13[H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO10/c1-26(2,33)8-9-28(34,23(30)24(31)36-4)25(32)39-22-20(35-3)14-27-7-5-10-29(27)11-6-16-12-18-19(38-15-37-18)13-17(16)21(22)27/h12-14,21-23,30,33-34H,5-11,15H2,1-4H3/t21-,22-,23+,27+,28-/m1/s1

> <INCHI_KEY>
UEMDQYDLYDQFNS-JELZZTTISA-N

> <FORMULA>
C28H37NO10

> <MOLECULAR_WEIGHT>
547.601

> <EXACT_MASS>
547.241746395

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.997864396183395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl (2R,3R)-2,3-dihydroxy-3-(3-hydroxy-3-methylbutyl)butanedioate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
0.5789656073813916

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.352252235648148

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.975586283814042

> <JCHEM_PKA_STRONGEST_BASIC>
9.406515576877226

> <JCHEM_POLAR_SURFACE_AREA>
144.22

> <JCHEM_REFRACTIVITY>
138.81209999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl (2R,3R)-2,3-dihydroxy-3-(3-hydroxy-3-methylbutyl)butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -1.9848    5.5123   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    4.1398   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    3.8234   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    4.6208   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    2.3344   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9921    1.8899   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    2.0321    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1149    2.4780    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.7516    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    2.2600    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    2.3701    2.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8442    3.8134    2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    1.8083    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.6003    2.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.5041    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -0.2264    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    0.1016   -0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.2993   -0.9905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7659   -1.5799   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -1.5258    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.8070    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.8548   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -1.7759   -3.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6019   -3.0156   -4.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -2.5535   -5.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.1105   -5.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.6656   -3.9841 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.6214   -3.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.7949   -4.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -0.0804   -3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    0.3263   -4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -0.3614   -4.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.4392   -3.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.8813   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.2124   -3.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.7811   -2.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8158   -1.9833   -3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583   -1.0875   -3.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -0.0778   -4.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    5.7688   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    5.6587   -3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5938    1.7995   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    2.3263    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    2.0893    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.6522   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    3.8242    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.2168    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    2.8234    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    4.2119    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137    4.4705    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    3.8703    3.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7597    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.8263    4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.3764    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.6516    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -1.8995   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.7364    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -2.8234    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.0706    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -2.0639   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -3.8918   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -3.3005   -4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -3.1425   -6.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -2.6195   -4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.0767   -5.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.5278   -5.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    0.9009   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.3755   -4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.8344   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.7261   -5.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    1.1851   -5.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -2.7397   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -2.8597   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2376   -1.6763   -4.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525   -0.5920   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 35 30  2  0
 19 20  1  0
 18 17  1  0
 32 39  1  0
 17 15  1  0
 39 38  1  0
  7 15  1  0
 38 37  1  0
  7  9  1  0
 37 33  1  0
  9 10  1  0
 23 36  1  0
 10 11  1  0
 30 31  1  0
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 31 32  2  0
  5  3  1  0
 29 28  1  0
  3  2  1  0
 33 34  2  0
  2  1  1  0
 36 18  1  0
  3  4  2  0
 18 19  1  0
 15 16  2  0
 19 22  2  0
  7  8  1  1
 23 22  1  1
 20 21  1  0
 27 23  1  0
  5  6  1  0
 34 35  1  0
  5 43  1  6
 33 32  1  0
 11 14  1  1
 28 27  1  0
 11 12  1  0
 30 29  1  0
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 36 74  1  1
 18 57  1  1
 22 61  1  0
 24 62  1  0
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  9 46  1  0
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 10 48  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
  8 45  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
  6 44  1  0
 14 56  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.985   5.512  -2.343  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.941   4.140  -1.950  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.824   3.823  -0.955  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.590   4.621  -0.428  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.731   2.334  -0.618  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.992   1.890  -0.085  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.613   2.032   0.412  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.115   2.478   1.684  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.271   2.752   0.122  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.990   2.260   0.869  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.018   2.370   2.406  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.844   3.813   2.881  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.338   1.808   2.946  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.045   1.600   2.964  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.387   0.504   0.385  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.515  -0.226   1.361  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.957   0.102  -0.843  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.702  -1.299  -0.991  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.766  -1.580  -0.814  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.280  -1.526   0.451  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.669  -1.807   0.580  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.379  -1.855  -1.976  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.443  -1.776  -3.163  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.602  -3.016  -4.071  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.519  -2.554  -5.190  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.095  -1.111  -5.363  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.924  -0.666  -3.984  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.287   0.621  -3.805  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.108   0.795  -4.394  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.255  -0.080  -3.946  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.516   0.326  -4.457  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.653  -0.361  -4.102  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.594  -1.439  -3.268  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.396  -1.881  -2.756  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.189  -1.212  -3.096  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.939  -1.781  -2.446  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.816  -1.983  -3.029  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.658  -1.087  -3.785  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.919  -0.078  -4.504  0.00  0.00           O+0
HETATM   40  H   UNK     0      -2.974   5.769  -2.734  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.250   5.659  -3.140  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.717   6.160  -1.503  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.594   1.800  -1.562  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.055   2.326   0.792  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.527   2.089   2.372  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.044   2.652  -0.947  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.381   3.824   0.321  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.168   1.217   0.586  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.843   2.823   0.466  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.139   4.212   2.611  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.614   4.471   2.463  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.900   3.870   3.974  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.466   0.760   2.654  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.351   1.826   4.042  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.199   2.376   2.579  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.116   0.652   2.777  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.317  -1.900  -0.308  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.930  -1.736   1.640  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.897  -2.823   0.243  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.269  -1.071   0.035  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.433  -2.064  -2.096  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.013  -3.892  -3.558  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.363  -3.301  -4.510  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.390  -3.143  -6.102  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.569  -2.619  -4.879  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.161  -1.077  -5.935  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.855  -0.528  -5.891  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.289   0.901  -2.748  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.934   1.375  -4.274  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.397   1.834  -4.180  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.045   0.726  -5.488  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.603   1.185  -5.117  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.401  -2.740  -2.089  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.158  -2.860  -2.337  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.238  -1.676  -4.505  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.353  -0.592  -3.096  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    3    6   43                                             
CONECT    6    5   44                                                       
CONECT    7   15    9    5    8                                             
CONECT    8    7   45                                                       
CONECT    9    7   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   14   12   13                                             
CONECT   12   11   50   51   52                                             
CONECT   13   11   53   54   55                                             
CONECT   14   11   56                                                       
CONECT   15   17    7   16                                                  
CONECT   16   15                                                            
CONECT   17   18   15                                                       
CONECT   18   17   36   19   57                                             
CONECT   19   20   18   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   58   59   60                                             
CONECT   22   19   23   61                                                  
CONECT   23   24   36   22   27                                             
CONECT   24   23   25   62   63                                             
CONECT   25   24   26   64   65                                             
CONECT   26   25   27   66   67                                             
CONECT   27   26   23   28                                                  
CONECT   28   29   27   68   69                                             
CONECT   29   28   30   70   71                                             
CONECT   30   35   31   29                                                  
CONECT   31   30   32   72                                                  
CONECT   32   39   31   33                                                  
CONECT   33   37   34   32                                                  
CONECT   34   33   35   73                                                  
CONECT   35   36   30   34                                                  
CONECT   36   35   23   18   74                                             
CONECT   37   38   33                                                       
CONECT   38   39   37   75   76                                             
CONECT   39   32   38                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   34                                                            
CONECT   74   36                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
   -1.9848    5.5123   -2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    4.1398   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8243    3.8234   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    4.6208   -0.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    2.3344   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9921    1.8899   -0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125    2.0321    0.4120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1149    2.4780    1.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.7516    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    2.2600    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    2.3701    2.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8442    3.8134    2.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    1.8083    2.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    1.6003    2.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872    0.5041    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -0.2264    1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    0.1016   -0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -1.2993   -0.9905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7659   -1.5799   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -1.5258    0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.8070    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -1.8548   -1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -1.7759   -3.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6019   -3.0156   -4.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -2.5535   -5.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.1105   -5.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.6656   -3.9841 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873    0.6214   -3.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    0.7949   -4.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -0.0804   -3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    0.3263   -4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6530   -0.3614   -4.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -1.4392   -3.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3957   -1.8813   -2.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -1.2124   -3.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.7811   -2.4456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8158   -1.9833   -3.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583   -1.0875   -3.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -0.0778   -4.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    5.7688   -2.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    5.6587   -3.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    6.1601   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.7995   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0547    2.3263    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    2.0893    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440    2.6522   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814    3.8242    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.2168    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    2.8234    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    4.2119    2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137    4.4705    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997    3.8703    3.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661    0.7597    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    1.8263    4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.3764    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.6516    2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -1.8995   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.7364    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -2.8234    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.0706    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -2.0639   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -3.8918   -3.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -3.3005   -4.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -3.1425   -6.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -2.6195   -4.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -1.0767   -5.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -0.5278   -5.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894    0.9009   -2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.3755   -4.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    1.8344   -4.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.7261   -5.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    1.1851   -5.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005   -2.7397   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -2.8597   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2376   -1.6763   -4.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3525   -0.5920   -3.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 36  1  0
 23 24  1  0
 24 25  1  0
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 32 39  1  0
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  7 15  1  0
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 15 16  2  0
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  7  8  1  1
 23 22  1  1
 20 21  1  0
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  5  6  1  0
 34 35  1  0
  5 43  1  6
 33 32  1  0
 11 14  1  1
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  9 46  1  0
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  1 41  1  0
  1 42  1  0
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 21 60  1  0
  6 44  1  0
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 12 51  1  0
 12 52  1  0
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 13 54  1  0
 13 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₇NO₁₀

Average Mass

547.6010 Da

Monoisotopic Mass

547.24175 Da

IUPAC Name

(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl (2R,3R)-2,3-dihydroxy-3-(3-hydroxy-3-methylbutyl)butanedioate

Traditional Name

(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(13),4,14,19-tetraen-3-yl 1-methyl (2R,3R)-2,3-dihydroxy-3-(3-hydroxy-3-methylbutyl)butanedioate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(=O)OC([H])([H])[H])[C@@](O[H])(C(=O)O[C@]1([H])C(OC([H])([H])[H])=C([H])[C@@]23N(C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C2=C(C([H])=C4OC([H])([H])OC4=C2[H])[C@]13[H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H37NO10/c1-26(2,33)8-9-28(34,23(30)24(31)36-4)25(32)39-22-20(35-3)14-27-7-5-10-29(27)11-6-16-12-18-19(38-15-37-18)13-17(16)21(22)27/h12-14,21-23,30,33-34H,5-11,15H2,1-4H3/t21-,22-,23+,27+,28-/m1/s1

InChI Key

UEMDQYDLYDQFNS-JELZZTTISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cephalotaxus harringtonia	Plant	KNApSAcK
Cephalotaxus harringtonia var. nana	JEOL database	Morita, H., et al, Tetrahedron 56, 2929 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalotaxus alkaloids. These are alkaloids with a structure based on the cephalotaxine skeleton, a tetracyclic 1,3-benzodioxole-containing compound which arises from the skeletal rearrangement of the hydroaromatic component of the Erythrina group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cephalotaxus alkaloids

Sub Class

Not Available

Direct Parent

Cephalotaxus alkaloids

Alternative Parents

Substituents

Cephalotaxine
Cephalotaxus alkaloid skeleton
Benzazepine
Benzodioxole
Azepine
Beta-hydroxy acid
Aralkylamine
Fatty acid ester
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
N-alkylpyrrolidine
Methyl ester
Pyrrolidine
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.45	ALOGPS
logP	0.58	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.98	ChemAxon
pKa (Strongest Basic)	9.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	138.81 m³·mol⁻¹	ChemAxon
Polarizability	56 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8991726

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10816422

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morita, H., et al. (2000). Morita, H., et al, Tetrahedron 56, 2929 (2000). Tetrahedron.

Showing NP-Card for cephalezomine D (NP0029837)

MOL for NP0029837 (cephalezomine D)

3D MOL for NP0029837 (cephalezomine D)

3D SDF for NP0029837 (cephalezomine D)

3D-SDF for NP0029837 (cephalezomine D)

PDB for NP0029837 (cephalezomine D)

3D PDB for NP0029837 (cephalezomine D)

SMILES for NP0029837 (cephalezomine D)

INCHI for NP0029837 (cephalezomine D)

Structure for NP0029837 (cephalezomine D)

3D Structure for NP0029837 (cephalezomine D)