NP-MRD: Showing NP-Card for 16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone (NP0155616)

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Record Information

Version

2.0

Created at

2022-09-02 12:42:49 UTC

Updated at

2022-09-02 12:42:50 UTC

NP-MRD ID

NP0155616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone

Description

16-Benzyl-3-(butan-2-yl)-1,4,11-trihydroxy-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-13,19-bis(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone 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. Based on a literature review very few articles have been published on 16-benzyl-3-(butan-2-yl)-1,4,11-trihydroxy-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-13,19-bis(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022214422D          

 57 59  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    5.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 14  1  4  0  0  0
 19 20  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 48  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  6 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END


  Mrv1652309022214422D          

 57 59  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    5.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
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  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  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 52 48  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  6 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C2CCCN2C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(N=C(O)C(C)(C)C(CCCC#C)OC(=O)CN=C1O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H63N5O9/c1-11-13-15-22-32-43(8,9)42(55)46-34(26(3)4)39(52)47(10)31(24-29-19-16-14-17-20-29)41(54)57-36(27(5)6)40(53)48-23-18-21-30(48)37(50)45-35(28(7)12-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,12-13,15,18,21-25H2,2-10H3,(H,44,51)(H,45,50)(H,46,55)

> <INCHI_KEY>
ZHHKJHQJBVODGP-UHFFFAOYSA-N

> <FORMULA>
C43H63N5O9

> <MOLECULAR_WEIGHT>
794.003

> <EXACT_MASS>
793.462578629

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.04282911667765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-benzyl-3-(butan-2-yl)-1,4,11-trihydroxy-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-13,19-bis(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
7.085356430666665

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.417604053484542

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.667198834302844

> <JCHEM_PKA_STRONGEST_BASIC>
1.761554831243768

> <JCHEM_POLAR_SURFACE_AREA>
190.98999999999998

> <JCHEM_REFRACTIVITY>
213.53439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3H,6H,9H,13H,16H,19H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.000   4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.532   7.861   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.334   8.470   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.523  11.810   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.149  13.217   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.681  13.056   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.001  11.550   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.534   9.401   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0       6.668   6.930   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.390   0.180   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.944   0.180   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   55                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    6   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₃N₅O₉

Average Mass

794.0030 Da

Monoisotopic Mass

793.46258 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C2CCCN2C(=O)C(OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(N=C(O)C(C)(C)C(CCCC#C)OC(=O)CN=C1O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C43H63N5O9/c1-11-13-15-22-32-43(8,9)42(55)46-34(26(3)4)39(52)47(10)31(24-29-19-16-14-17-20-29)41(54)57-36(27(5)6)40(53)48-23-18-21-30(48)37(50)45-35(28(7)12-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,12-13,15,18,21-25H2,2-10H3,(H,44,51)(H,45,50)(H,46,55)

InChI Key

ZHHKJHQJBVODGP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Acetylide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen 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	4.13	ALOGPS
logS	-5	ALOGPS

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

76156946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone (NP0155616)

MOL for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D MOL for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D SDF for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D-SDF for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

PDB for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D PDB for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

SMILES for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

INCHI for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

Structure for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)

3D Structure for NP0155616 (16-benzyl-1,4,11-trihydroxy-13,19-diisopropyl-10,10,15-trimethyl-9-(pent-4-yn-1-yl)-3-(sec-butyl)-3h,6h,9h,13h,16h,19h,22h,23h,24h,24ah-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone)