NP-MRD: Showing NP-Card for 15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone (NP0174282)

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Record Information

Version

2.0

Created at

2022-09-03 11:30:31 UTC

Updated at

2022-09-03 11:30:32 UTC

NP-MRD ID

NP0174282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone

Description

15-Tert-butyl-1,4-dihydroxy-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3-(propan-2-yl)-3H,6H,7H,8H,9H,10H,11H,12H,13H,15H,18H,19H,20H,21H,22H,24H,25H,26H,26aH-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-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 15-tert-butyl-1,4-dihydroxy-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3-(propan-2-yl)-3H,6H,7H,8H,9H,10H,11H,12H,13H,15H,18H,19H,20H,21H,22H,24H,25H,26H,26aH-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213302D          

 49 50  0  0  0  0            999 V2000
   10.1769    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4540    0.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9075   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2776    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5403    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0149    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7311   -0.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1846   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0082   -0.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8145   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2680   -2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0916   -2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5451   -2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909   -1.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6208   -2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0743   -2.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972   -2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4271   -3.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -2.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4099   -3.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8461   -5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -6.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -3.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1328   -3.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564   -3.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7297   -1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494   -1.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -2.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 21 23  1  0  0  0  0
 23 24  1  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
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  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
 32 34  1  0  0  0  0
 35 31  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
M  END

     RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
   -1.5971    4.5486   -2.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    3.8551   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    2.9193   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    2.1618    0.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4567    2.3946    0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    1.6848    1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    3.8992    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6262   -1.5135   -2.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5215   -4.0175   -1.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -3.1538    0.0312 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0653   -3.8546   -0.6587 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 86  1  0
 31 87  1  6
 37 95  1  0
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 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 45103  1  1
 46104  1  0
 46105  1  0
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 47108  1  0
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 48110  1  0
 49111  1  0
 49112  1  0
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  4 54  1  1
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 32 88  1  0
 33 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  1  0
M  END


  Mrv1652309032213302D          

 49 50  0  0  0  0            999 V2000
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   11.5403    1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0149    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0082   -0.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0916   -2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4617   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5451   -2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9909   -1.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5374   -0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6208   -2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0743   -2.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7972   -2.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3437   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4271   -3.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -2.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334   -3.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4099   -3.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398   -4.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933   -5.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162   -4.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461   -5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -6.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -3.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1328   -3.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564   -3.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   -2.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4625   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494   -1.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729   -1.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -2.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7895   -0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 21 23  1  0  0  0  0
 23 24  1  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
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  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
 32 34  1  0  0  0  0
 35 31  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N(C)C(=O)C(C)N(C)C(=O)CN=C(O)C(N=C(O)C2CCCN2C(=O)C(C)CCCC(C)=CC(OC1=O)C(C)(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H63N5O7/c1-22(2)19-28-36(48)49-29(37(8,9)10)20-24(5)15-13-16-25(6)34(46)42-18-14-17-27(42)32(44)39-31(23(3)4)33(45)38-21-30(43)40(11)26(7)35(47)41(28)12/h20,22-23,25-29,31H,13-19,21H2,1-12H3,(H,38,45)(H,39,44)

> <INCHI_KEY>
XXTPBUDGINBRRD-UHFFFAOYSA-N

> <FORMULA>
C37H63N5O7

> <MOLECULAR_WEIGHT>
689.939

> <EXACT_MASS>
689.472749389

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.55361115763728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-tert-butyl-1,4-dihydroxy-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3-(propan-2-yl)-3H,6H,7H,8H,9H,10H,11H,12H,13H,15H,18H,19H,20H,21H,22H,24H,25H,26H,26aH-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
5.4397025266666645

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.772256593903659

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8799994975563665

> <JCHEM_PKA_STRONGEST_BASIC>
1.7393209273464272

> <JCHEM_POLAR_SURFACE_AREA>
152.41

> <JCHEM_REFRACTIVITY>
189.5319

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,19H,20H,21H,24H,25H,26H,26aH-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      18.997   2.285   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.843   0.999   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.381   1.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.227  -0.198   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.918   1.178   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.609   2.555   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.542   1.869   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.295   0.488   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      23.765  -0.108   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.611  -1.394   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      26.149  -1.305   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      23.920  -2.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.767  -4.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.304  -3.967   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.995  -2.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.151  -5.254   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      22.383  -2.861   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      21.537  -1.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.692  -4.237   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.539  -5.524   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.155  -4.327   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.308  -3.041   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      19.464  -5.703   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      20.311  -6.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.927  -5.793   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.080  -4.507   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.236  -7.170   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      15.698  -7.259   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      15.008  -8.636   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.854  -9.922   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.470  -8.726   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.779 -10.102   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.626 -11.389   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.242 -10.192   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      12.624  -7.439   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      13.314  -6.063   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.852  -5.973   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.468  -4.776   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.945  -4.545   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.695  -3.025   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.063  -2.318   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      13.159  -3.400   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      14.696  -3.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.543  -4.597   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.387  -1.934   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.540  -0.647   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.924  -1.844   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.615  -0.468   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.153  -0.378   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    2                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₃N₅O₇

Average Mass

689.9390 Da

Monoisotopic Mass

689.47275 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC1N(C)C(=O)C(C)N(C)C(=O)CN=C(O)C(N=C(O)C2CCCN2C(=O)C(C)CCCC(C)=CC(OC1=O)C(C)(C)C)C(C)C

InChI Identifier

InChI=1S/C37H63N5O7/c1-22(2)19-28-36(48)49-29(37(8,9)10)20-24(5)15-13-16-25(6)34(46)42-18-14-17-27(42)32(44)39-31(23(3)4)33(45)38-21-30(43)40(11)26(7)35(47)41(28)12/h20,22-23,25-29,31H,13-19,21H2,1-12H3,(H,38,45)(H,39,44)

InChI Key

XXTPBUDGINBRRD-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
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.2	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

162816064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone (NP0174282)

MOL for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)

3D MOL for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)

3D SDF for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)

3D-SDF for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)

PDB for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)

3D PDB for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)

SMILES for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)

INCHI for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)

Structure for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)

3D Structure for NP0174282 (15-tert-butyl-1,4-dihydroxy-3-isopropyl-8,9,11,17,21-pentamethyl-12-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,19h,20h,21h,24h,25h,26h,26ah-pyrrolo[2,1-o]1-oxa-4,7,10,13,16-pentaazacyclotetracosane-7,10,13,22-tetrone)