NP-MRD: Showing NP-Card for methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate (NP0253319)

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Record Information

Version

2.0

Created at

2022-09-07 17:09:31 UTC

Updated at

2022-09-07 17:09:32 UTC

NP-MRD ID

NP0253319

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate

Description

Methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate 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. methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate is found in Halorosellinia oceanica. Methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504522D          

 47 49  0  0  0  0            999 V2000
   -4.1421   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -3.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -4.6472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -5.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057   -5.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -6.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -7.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -6.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -8.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -8.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -8.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -9.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512  -10.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -6.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -6.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -6.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -6.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -7.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -8.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -8.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -8.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -7.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -7.4900    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 39 47  1  0  0  0  0
 42 47  1  0  0  0  0
M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   10.3766    1.4614    0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4556    1.9477   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0222    1.6360   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6521    0.1816   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    0.1002   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750    0.5648    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    0.8232    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7519   -0.8250   -0.3625 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3736    0.7088    0.9000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6014    1.1363    1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8635    0.5137    2.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    2.1358    1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9208    2.1032    1.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6568    3.0422    1.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903    3.7255    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1932    4.7869   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2194    5.3222   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    4.7739   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    3.7216   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 74  1  0
 21 75  1  1
 33 82  1  0
 36 83  1  6
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 43 91  1  0
 46 92  1  1
 47 93  1  0
 47 94  1  0
 47 95  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
M  END


  Mrv1533004241504522D          

 47 49  0  0  0  0            999 V2000
   -4.1421   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -4.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5737   -3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -4.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -3.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -4.6472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -5.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057   -5.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   -6.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -7.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603   -8.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -6.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -7.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -8.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921   -8.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285   -8.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -9.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512  -10.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -6.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104   -5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -6.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -4.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6535   -6.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -6.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -7.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689   -7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   -8.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -8.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746   -8.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -8.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977   -7.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680   -7.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916   -7.4900    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 39 47  1  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253319

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC(C)C1OC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(=O)OC)NC(=O)C1C)C(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N4O9/c1-5-6-7-8-9-10-13-20(2)30-21(3)31(42)36-25(16-17-27(40)46-4)32(43)38-28(33(44)37-26(19-39)34(45)47-30)29(41)23-18-35-24-15-12-11-14-22(23)24/h11-12,14-15,18,20-21,25-26,28,30,35,39H,5-10,13,16-17,19H2,1-4H3,(H,36,42)(H,37,44)(H,38,43)

> <INCHI_KEY>
YBKSIHZDLOALRC-UHFFFAOYSA-N

> <FORMULA>
C34H48N4O9

> <MOLECULAR_WEIGHT>
656.777

> <EXACT_MASS>
656.342129142

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
70.89829407730292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[13-(decan-2-yl)-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.2347585033333317

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.718544527900079

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.133644899420407

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1025799011776027

> <JCHEM_POLAR_SURFACE_AREA>
192.98999999999995

> <JCHEM_REFRACTIVITY>
171.1341999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[13-(decan-2-yl)-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -7.732  -7.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.398  -8.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.064  -7.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.731  -8.306   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.397  -7.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.063  -8.306   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.270  -7.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.604  -8.306   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.938  -7.536   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.938  -5.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.271  -8.306   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.545  -6.791   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.071  -6.583   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.800  -5.226   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.740  -7.970   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.819  -6.871   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.310  -7.256   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       8.271  -8.675   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.479 -10.201   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.904 -10.784   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.261 -11.144   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.469 -12.670   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.251 -13.613   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.459 -15.138   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.826 -13.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.608 -13.972   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.816 -15.498   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.599 -16.441   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.173 -15.858   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.806 -17.967   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.589 -18.910   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.618 -11.504   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.193 -10.921   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.975 -11.864   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.985  -9.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.547  -8.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.686 -11.727   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.226 -11.680   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.894 -13.253   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.782 -14.318   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       8.451 -15.705   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       9.977 -15.497   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.153 -16.492   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.602 -15.971   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.876 -14.456   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.700 -13.461   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.251 -13.981   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   25   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   11   36                                                  
CONECT   36   35                                                            
CONECT   37   21   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   39   42                                                  
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoic acid	Generator

Chemical Formula

C₃₄H₄₈N₄O₉

Average Mass

656.7770 Da

Monoisotopic Mass

656.34213 Da

IUPAC Name

methyl 3-[13-(decan-2-yl)-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoate

Traditional Name

methyl 3-[13-(decan-2-yl)-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(C)C1OC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(=O)OC)NC(=O)C1C)C(=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C34H48N4O9/c1-5-6-7-8-9-10-13-20(2)30-21(3)31(42)36-25(16-17-27(40)46-4)32(43)38-28(33(44)37-26(19-39)34(45)47-30)29(41)23-18-35-24-15-12-11-14-22(23)24/h11-12,14-15,18,20-21,25-26,28,30,35,39H,5-10,13,16-17,19H2,1-4H3,(H,36,42)(H,37,44)(H,38,43)

InChI Key

YBKSIHZDLOALRC-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

Species Name	Source	Reference
Halorosellinia oceanica	LOTUS Database	35616633

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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Indole
Indole or derivatives
Aryl ketone
Aryl alkyl ketone
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Methyl ester
Vinylogous amide
Cyclic carboximidic acid
Carboxylic acid ester
Lactone
Ketone
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid derivative
Azacycle
Oxacycle
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Primary alcohol
Organic nitrogen 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	3.29	ALOGPS
logP	3.23	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	192.99 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	171.13 m³·mol⁻¹	ChemAxon
Polarizability	70.9 Å³	ChemAxon
Number of Rings	3	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate (NP0253319)

MOL for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)

3D MOL for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)

3D SDF for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)

3D-SDF for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)

PDB for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)

3D PDB for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)

SMILES for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)

INCHI for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)

Structure for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)

3D Structure for NP0253319 (methyl 3-[13-(decan-2-yl)-5,8,11-trihydroxy-3-(hydroxymethyl)-6-(1h-indole-3-carbonyl)-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-9-yl]propanoate)