NP-MRD: Showing NP-Card for n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid (NP0190113)

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Record Information

Version

2.0

Created at

2022-09-04 06:43:46 UTC

Updated at

2022-09-04 06:43:46 UTC

NP-MRD ID

NP0190113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid

Description

N-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. N-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520362D          

 56 57  0  0  0  0            999 V2000
   -0.2579   -5.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -4.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -4.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -4.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -3.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -3.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745   -4.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -3.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -2.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168   -1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -0.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -0.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    0.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066   -0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7967   -1.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666   -3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -2.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -1.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -2.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -3.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -4.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -4.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -4.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7618   -2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -3.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -4.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -1.1603    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
 10 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END

     RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
    4.2389    3.6728    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    2.9143    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    2.3925    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    1.9497    2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    2.3448    0.6007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1806    3.4522    0.0552 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9129    4.7586    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    3.2264   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    3.1259   -2.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    3.1347   -1.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222    3.4025   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    2.7730   -0.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0896    4.1163   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626    2.2164   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517    3.0803   -2.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4104    0.9355   -1.3241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258   -0.1058   -0.3104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3345    0.4590    1.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9721   -0.4213    2.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062    0.7355    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4167    1.7315    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764   -0.5702    1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -0.8298   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -0.0372   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -2.1274   -0.5569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -2.8564   -1.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -2.9165    0.6042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2286   -3.6361    1.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7615   -4.5219    2.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -4.5520    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922   -4.3142    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5180   -1.9422    2.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912   -2.1592    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1579   -2.8359    0.0155 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0943   -4.0315   -0.8325 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -4.7612   -1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -5.9768   -1.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -4.3757   -0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -1.6787   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -1.4603   -1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -0.8577   -1.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    0.0527   -0.6997 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0967   -0.4741   -0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    0.4791   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360    0.4177    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2231    1.2878    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    2.2434    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4445    1.3998    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3667    4.9414   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7247    4.2608   -3.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1749    2.2422    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858    4.9208   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0905    4.4323   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1981    4.0199    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    0.6901   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613   -0.7892   -0.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1629    0.0809    2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    1.2109    2.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4413    2.0574    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8355    2.6981    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7304   -4.4070    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -3.3109   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0466   -1.6768    2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -3.3081    3.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0190113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)C1N(C)C(=O)C(NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(=C)N(C)C(=O)C(CC2=CC=CC=C2)OC(=O)C(NC(C)=O)C(C)OC1=O)C(O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H56N6O12/c1-19(2)31(46)29-36(51)44(11)30(24(7)54-12)38(53)55-23(6)28(40-25(8)45)37(52)56-27(18-26-16-14-13-15-17-26)35(50)43(10)21(4)32(47)39-20(3)34(49)42(9)22(5)33(48)41-29/h13-17,19-20,22-24,27-31,46H,4,18H2,1-3,5-12H3,(H,39,47)(H,40,45)(H,41,48)

> <INCHI_KEY>
OJVAGUUVFINLGB-UHFFFAOYSA-N

> <FORMULA>
C38H56N6O12

> <MOLECULAR_WEIGHT>
788.896

> <EXACT_MASS>
788.395621267

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.04081714668484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-benzyl-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,6,9,12,15,18,22-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-21-yl]acetamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
-0.6625554883333326

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.072462997223582

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.577388998771081

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7625158036812646

> <JCHEM_POLAR_SURFACE_AREA>
230.28999999999996

> <JCHEM_REFRACTIVITY>
199.64590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-benzyl-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,6,9,12,15,18,22-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-21-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -0.481 -10.497   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.006  -9.033   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.036  -7.888   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.542  -8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.560  -6.424   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.066  -6.744   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.312  -7.649   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.097  -5.599   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.603  -5.919   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.621  -4.135   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.115  -3.814   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.639  -2.350   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.669  -1.205   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.868  -2.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.898  -3.174   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.343  -0.565   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.313   0.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.850  -0.245   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.880  -1.389   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.326   1.220   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.295   2.364   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.832   1.540   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.862   0.396   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.387  -1.069   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.369   0.716   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.845   2.180   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.399  -0.429   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.906  -0.109   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.923  -1.893   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.954  -3.038   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.417  -2.214   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.751  -2.984   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.751  -4.524   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.084  -5.294   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.084  -6.834   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.751  -7.604   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.417  -6.834   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.417  -5.294   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.941  -3.678   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.435  -3.998   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.404  -2.854   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.959  -5.463   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       4.989  -6.607   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       4.513  -8.072   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.544  -9.216   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.007  -8.392   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.453  -5.783   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.422  -4.639   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.977  -7.248   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.470  -7.568   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.946  -9.033   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.652  -2.990   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.176  -1.526   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.158  -3.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.634  -4.775   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.188  -2.166   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   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   52                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49    5   51                                                  
CONECT   51   50                                                            
CONECT   52   10   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

View in JSmol

Synonyms

Value	Source
N-[2-Benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidate	Generator

Chemical Formula

C₃₈H₅₆N₆O₁₂

Average Mass

788.8960 Da

Monoisotopic Mass

788.39562 Da

IUPAC Name

N-[2-benzyl-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,6,9,12,15,18,22-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-21-yl]acetamide

Traditional Name

N-[2-benzyl-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,6,9,12,15,18,22-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-21-yl]acetamide

CAS Registry Number

Not Available

SMILES

COC(C)C1N(C)C(=O)C(NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(=C)N(C)C(=O)C(CC2=CC=CC=C2)OC(=O)C(NC(C)=O)C(C)OC1=O)C(O)C(C)C

InChI Identifier

InChI=1S/C38H56N6O12/c1-19(2)31(46)29-36(51)44(11)30(24(7)54-12)38(53)55-23(6)28(40-25(8)45)37(52)56-27(18-26-16-14-13-15-17-26)35(50)43(10)21(4)32(47)39-20(3)34(49)42(9)22(5)33(48)41-29/h13-17,19-20,22-24,27-31,46H,4,18H2,1-3,5-12H3,(H,39,47)(H,40,45)(H,41,48)

InChI Key

OJVAGUUVFINLGB-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

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary alcohol
Secondary carboxylic acid amide
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.74	ALOGPS
logP	-0.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-0.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	230.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.65 m³·mol⁻¹	ChemAxon
Polarizability	80.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72804739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid (NP0190113)

MOL for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)

3D MOL for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)

3D SDF for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)

3D-SDF for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)

PDB for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)

3D PDB for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)

SMILES for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)

INCHI for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)

Structure for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)

3D Structure for NP0190113 (n-[2-benzyl-6,12-dihydroxy-14-(1-hydroxy-2-methylpropyl)-17-(1-methoxyethyl)-4,8,10,11,16,20-hexamethyl-5-methylidene-3,9,15,18,22-pentaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-6,12-dien-21-yl]ethanimidic acid)