NP-MRD: Showing NP-Card for n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid (NP0206226)

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Record Information

Version

2.0

Created at

2022-09-05 02:24:00 UTC

Updated at

2022-09-05 02:24:01 UTC

NP-MRD ID

NP0206226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204242D          

 72 76  0  0  0  0            999 V2000
   18.8403    1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0708    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4285    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5556    0.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6589    1.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0166    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1750   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4596   -0.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8035   -0.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4894   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9219   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7466   -2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1387   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9634   -1.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   -2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0038   -2.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1792   -2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6668   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130   -0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9285   -2.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1656   -1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2750   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0379   -2.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6914   -2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1473   -3.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5122   -2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6216   -3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493   -1.9114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2053   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9681   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5518   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3330   -2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236   -1.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795   -2.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147   -3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9167   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607   -0.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444   -1.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5884    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   -0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0048    0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1325    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790    0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231    2.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7676    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8770   -0.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4211    0.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3117    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1839    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0745    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7280    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6186    2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2720    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0349    2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4371    3.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4908    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8374    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2295    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6003    0.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1443    1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 46 47  1  0  0  0  0
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 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
  6 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

148152  0  0  0  0  0  0  0  0999 V2000
    0.1707    3.2966   -4.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    4.4242   -4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    3.9069   -2.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    4.7313   -1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4287    2.7067   -2.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    2.2769   -0.9683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6591    2.2770   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611    2.4313    1.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    2.1523   -0.6617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    1.9842   -1.9196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8111    3.1653   -2.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0346    3.8582   -2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150    3.3495   -2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4480    3.8996   -2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4684    4.9807   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    5.4783   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    4.9389   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    0.9367   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    0.3186   -3.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.7212   -0.9320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    0.5069    0.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8578    1.5090    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9627    1.0824    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053    0.6003    2.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0193    2.2075    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9664    0.0561    1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239    1.0521    2.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -0.9751    1.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -2.2151    1.5004 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0016   -3.9516    3.2109 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5422   -5.9996    2.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882   -4.8641    1.1203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953   -5.7543   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -6.3129    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -4.9532    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -4.0101    0.8716 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9592   -2.9174   -0.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -2.7052   -0.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -2.1606   -0.5754 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -1.9118   -0.5781 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6558   -2.0449   -1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429   -2.4617   -2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -2.5205   -3.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7674    0.3773    0.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3633    3.0332    1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    3.9250    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    4.2265    2.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9266    0.1896   -2.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627    2.7429   -5.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993    2.6509   -4.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6749    4.7711   -4.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    5.2411   -4.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    5.6204   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9354    2.8423   -3.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052204242D          

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 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
  6 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)=NC1C(C)OC(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC(C)C)N=C(O)C2CCCN2C(=O)C2CCCN2C(=O)C(N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C53H76N8O11/c1-10-43(63)57-45-33(8)72-53(71)42(29-35-20-22-36(62)23-21-35)59(9)50(68)39(27-31(4)5)56-48(66)40-18-14-24-60(40)51(69)41-19-15-25-61(41)52(70)44(32(6)7)58-47(65)37(26-30(2)3)54-46(64)38(55-49(45)67)28-34-16-12-11-13-17-34/h11-13,16-17,20-23,30-33,37-42,44-45,62H,10,14-15,18-19,24-29H2,1-9H3,(H,54,64)(H,55,67)(H,56,66)(H,57,63)(H,58,65)

> <INCHI_KEY>
DWBRAORZZAUFMW-UHFFFAOYSA-N

> <FORMULA>
C53H76N8O11

> <MOLECULAR_WEIGHT>
1001.236

> <EXACT_MASS>
1000.563355299

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
106.27561110402027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-9-(propan-2-yl)-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0^{3,7}]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid

> <JCHEM_LOGP>
7.491005140333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7725944869617782

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.176859599573844

> <JCHEM_PKA_STRONGEST_BASIC>
1.4333231704682883

> <JCHEM_POLAR_SURFACE_AREA>
270.41

> <JCHEM_REFRACTIVITY>
268.56519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0^{3,7}]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      35.169   1.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.732   2.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.533   1.543   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      32.770   0.022   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      31.097   2.099   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      29.898   1.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.193  -0.527   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      28.858  -1.293   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      31.367  -1.524   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      30.780  -2.948   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.588  -4.260   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.127  -4.216   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.859  -2.861   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.398  -2.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.206  -4.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.474  -5.484   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.934  -5.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.245  -2.831   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      28.398  -1.545   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      27.867  -3.800   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      26.442  -3.214   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.647  -4.741   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.071  -5.327   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.291  -4.387   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.275  -6.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.223  -4.154   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.427  -5.681   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      23.799  -3.568   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      22.579  -4.508   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.783  -6.034   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.207  -6.621   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.563  -6.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.155  -3.922   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.951  -2.395   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      19.935  -4.862   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      19.818  -6.397   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.321  -6.760   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.513  -5.449   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.511  -4.275   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.307  -2.749   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.527  -1.809   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      16.883  -2.163   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      15.494  -2.829   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.432  -1.714   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.164  -0.359   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.679  -0.636   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.898   0.304   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.091   2.349   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      19.322  -0.283   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      20.542   0.658   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.338   2.184   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.914   2.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.694   1.830   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.710   4.297   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.966   0.071   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      22.170  -1.455   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      23.186   1.011   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      22.982   2.538   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.610   0.425   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      24.406   1.951   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.626   2.891   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.421   4.418   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      26.641   5.358   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      28.065   4.772   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      28.816   6.116   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      28.666   3.764   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      27.050   2.305   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.830   1.365   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      26.562   2.720   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      27.254   0.779   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      28.474   1.719   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      28.269   3.245   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   71                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   68                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   67                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   61                                                       
CONECT   68   59   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70    6   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₇₆N₈O₁₁

Average Mass

1001.2360 Da

Monoisotopic Mass

1000.56336 Da

IUPAC Name

N-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-9-(propan-2-yl)-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0^{3,7}]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid

Traditional Name

N-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0^{3,7}]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(O)=NC1C(C)OC(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC(C)C)N=C(O)C2CCCN2C(=O)C2CCCN2C(=O)C(N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C1O)C(C)C

InChI Identifier

InChI=1S/C53H76N8O11/c1-10-43(63)57-45-33(8)72-53(71)42(29-35-20-22-36(62)23-21-35)59(9)50(68)39(27-31(4)5)56-48(66)40-18-14-24-60(40)51(69)41-19-15-25-61(41)52(70)44(32(6)7)58-47(65)37(26-30(2)3)54-46(64)38(55-49(45)67)28-34-16-12-11-13-17-34/h11-13,16-17,20-23,30-33,37-42,44-45,62H,10,14-15,18-19,24-29H2,1-9H3,(H,54,64)(H,55,67)(H,56,66)(H,57,63)(H,58,65)

InChI Key

DWBRAORZZAUFMW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	7.49	ChemAxon
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	1.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	270.41 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	268.57 m³·mol⁻¹	ChemAxon
Polarizability	106.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

LOTUS database [Link]

Showing NP-Card for n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid (NP0206226)

MOL for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)

3D MOL for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)

3D SDF for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)

3D-SDF for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)

PDB for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)

3D PDB for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)

SMILES for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)

INCHI for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)

Structure for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)

3D Structure for NP0206226 (n-{15-benzyl-11,14,17,27-tetrahydroxy-22-[(4-hydroxyphenyl)methyl]-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl}propanimidic acid)