NP-MRD: Showing NP-Card for 14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one (NP0184730)

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Record Information

Version

2.0

Created at

2022-09-03 23:55:50 UTC

Updated at

2022-09-03 23:55:51 UTC

NP-MRD ID

NP0184730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one

Description

14-Benzyl-4,7,16,19-tetrahydroxy-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-2,5-bis(propan-2-yl)-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]Tricosa-1(23),3,6,15,18-pentaen-13-one belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one is found in Didemnum molle. 14-Benzyl-4,7,16,19-tetrahydroxy-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-2,5-bis(propan-2-yl)-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]Tricosa-1(23),3,6,15,18-pentaen-13-one is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505442D          

 49 52  0  0  0  0            999 V2000
    6.9504   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    0.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575   -0.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3790    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820    1.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    3.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6471    4.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4717    4.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    3.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153    3.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819    3.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    4.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    3.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    2.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    3.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5976    1.1427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    1.5433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924   -1.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -1.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    4.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    5.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    5.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    6.3600    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 34  1  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
  4 37  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
   -7.2589   -2.7281   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2819    1.2153    0.6354 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7709    0.8264    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 47  1  0
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 48 49  2  0
 48  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  2  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
 25 26  1  0
 26 27  1  0
 26 28  1  0
 16 18  1  0
 36 32  1  0
 46 41  1  0
 17 13  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 19 69  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 18 68  1  1
 22 76  1  0
 25 77  1  6
 29 85  1  0
 32 86  1  6
 33 87  1  0
 33 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 35 92  1  0
 39 93  1  1
 40 94  1  0
 40 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 46100  1  0
 47101  1  0
  9 63  1  1
 10 64  1  0
 13 65  1  1
 14 66  1  0
 14 67  1  0
  7 59  1  6
  8 60  1  0
  8 61  1  0
  8 62  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  5 58  1  0
  2 52  1  0
  1 50  1  0
  1 51  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 28 84  1  0
M  END


  Mrv1533004251505442D          

 49 52  0  0  0  0            999 V2000
    6.9504   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416   -1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995    0.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5575   -0.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3790    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0820    1.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2979    2.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    3.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6471    4.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4717    4.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    3.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5138    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6892    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153    3.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819    3.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    4.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9573    3.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    2.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    3.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501    2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    1.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    1.1427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    1.5433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6502    0.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   -0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924   -1.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343   -0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -1.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    4.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992    4.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    5.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    4.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    5.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    6.3600    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 30 34  1  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
  4 37  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0184730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C2CSC1=N2)C(C)OC(C)(C)C=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)39-27(20(2)3)32(45)40-28(21(4)5)34-38-25(19-49-34)30(43)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,46)(H,39,44)(H,40,45)(H,41,43)

> <INCHI_KEY>
QDTYTQUIHBLXAH-UHFFFAOYSA-N

> <FORMULA>
C36H52N6O6S

> <MOLECULAR_WEIGHT>
696.91

> <EXACT_MASS>
696.366904592

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.44796008357747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-benzyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-2,5-bis(propan-2-yl)-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricos-1(23)-ene-4,7,13,16,19-pentone

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.858170849666666

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.917300878186163

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.47534797565692

> <JCHEM_PKA_STRONGEST_BASIC>
1.713833603196052

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
187.80240000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-benzyl-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricos-1(23)-ene-4,7,13,16,19-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      12.974  -3.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.704  -2.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.244  -2.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.895  -1.005   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      13.626   0.351   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      15.165   0.396   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.974  -0.914   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.895   1.752   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.392   2.116   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.507   3.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.208   3.820   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      15.086   3.062   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      15.817   4.418   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.356   4.464   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.008   5.729   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.738   7.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.278   7.130   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.008   8.486   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.547   8.531   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.356   7.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.626   5.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.087   5.819   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      13.469   5.683   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.660   6.994   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.390   8.349   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.120   6.948   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.390   5.592   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.851   5.547   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.042   6.857   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.120   4.191   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.670   3.672   0.000  0.00  0.00           C+0
HETATM   32  S   UNK     0       6.716   2.133   0.000  0.00  0.00           S+0
HETATM   33  C   UNK     0       8.199   1.525   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       8.929   2.881   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.008   0.215   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      10.547   0.260   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      11.356  -1.050   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.626  -2.406   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.277  -1.141   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.086  -2.452   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.738  -1.187   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.311   8.259   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.042   9.614   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.772   8.213   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.963   9.524   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.653   8.715   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.154  10.834   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.273  10.333   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.228  11.872   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   42                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   30                                                       
CONECT   35   33   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36    4   38                                                  
CONECT   38   37                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   26   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂N₆O₆S

Average Mass

696.9100 Da

Monoisotopic Mass

696.36690 Da

IUPAC Name

14-benzyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-2,5-bis(propan-2-yl)-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricos-1(23)-ene-4,7,13,16,19-pentone

Traditional Name

14-benzyl-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricos-1(23)-ene-4,7,13,16,19-pentone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C2CSC1=N2)C(C)OC(C)(C)C=C)C(C)C

InChI Identifier

InChI=1S/C36H52N6O6S/c1-9-36(7,8)48-22(6)29-33(46)37-24(18-23-14-11-10-12-15-23)35(47)42-17-13-16-26(42)31(44)39-27(20(2)3)32(45)40-28(21(4)5)34-38-25(19-49-34)30(43)41-29/h9-12,14-15,20-22,24-29H,1,13,16-19H2,2-8H3,(H,37,46)(H,39,44)(H,40,45)(H,41,43)

InChI Key

QDTYTQUIHBLXAH-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
Didemnum molle	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Imidothiolactone
Pyrrolidine
Tertiary carboxylic acid amide
Meta-thiazoline
Cyclic carboximidic acid
Carboxamide group
Lactam
Polyol
Azacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	2.67	ALOGPS
logP	2.86	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.48	ChemAxon
pKa (Strongest Basic)	1.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	187.8 m³·mol⁻¹	ChemAxon
Polarizability	74.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

74421591

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one (NP0184730)

MOL for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D MOL for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D SDF for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D-SDF for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

PDB for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D PDB for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

SMILES for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

INCHI for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

Structure for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)

3D Structure for NP0184730 (14-benzyl-4,7,16,19-tetrahydroxy-2,5-diisopropyl-17-{1-[(2-methylbut-3-en-2-yl)oxy]ethyl}-22-thia-3,6,12,15,18,23-hexaazatricyclo[18.2.1.0⁸,¹²]tricosa-1(23),3,6,15,18-pentaen-13-one)