NP-MRD: Showing NP-Card for T987 A (NP0004534)

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Record Information

Version

2.0

Created at

2020-12-09 02:00:15 UTC

Updated at

2021-07-15 16:49:27 UTC

NP-MRD ID

NP0004534

Secondary Accession Numbers

None

Natural Product Identification

Common Name

T987 A

Provided By

NPAtlas

Description

(3S,6S,9S,18S,23aS)-3,9-dibenzyl-1,10-dihydroxy-5,8-dimethyl-18-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,15H,16H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclohenicosane-4,7,16,19-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. T987 A is found in Cladobotryum sp. Based on a literature review very few articles have been published on (3S,6S,9S,18S,23aS)-3,9-dibenzyl-1,10-dihydroxy-5,8-dimethyl-18-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,15H,16H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclohenicosane-4,7,16,19-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

110113  0  0  0  0            999 V2000
   -6.9826   -2.7751   -2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926   -1.9079   -1.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8936   -2.2184   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -2.3686   -1.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7718   -1.6934   -0.7746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4752   -2.2145   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296   -3.4089   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -4.2220   -1.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -3.9214    0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3122   -4.5101    0.8118 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4022   -4.0031    2.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5838   -3.0950    1.6969 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0356   -3.2458    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -2.2605   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -2.5369   -1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129   -0.9255   -0.5946 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0681   -1.3338   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -0.5487    0.6879 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -1.3484    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715    0.5786    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    0.3754    2.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888    1.8922    0.9307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4258    2.9535    0.9798 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6690    2.5584    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    3.4406    2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    2.3129    1.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.2245    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    2.8219    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    3.8297    1.2659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    2.2173   -0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4397    3.0602   -1.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8106    4.3329   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    4.2584   -2.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524    5.3807   -3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218    6.6020   -2.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    6.6795   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    5.5490   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825    0.8679   -0.2408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    0.4411    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -0.5023    1.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395    0.9547    0.8261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3233    1.8480    2.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6598    1.6537    2.6436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2114    0.3564    2.1768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2500   -0.1082    1.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483   -1.4301    0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -2.3974    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0519   -2.7675   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575   -2.4755   -3.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081   -3.8044   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952   -0.8749   -1.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7783   -1.4066    0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0185   -2.2449   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753   -3.2323    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -3.4576   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -2.4362   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715   -0.6466   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256   -3.2051    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -4.7082    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -4.3599   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363   -5.6080    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -4.8651    2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -3.4181    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -3.3707    2.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -2.0474    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1172   -1.8346   -0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9338   -1.5823    2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -2.3126    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.7278   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    3.8510    0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281    3.3614    0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.6130   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310    1.6246    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    4.0027    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    4.1257    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    2.6247    2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    3.0346    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.2346    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    2.3363    3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    2.1429   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    2.4836   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    3.3417   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    3.3023   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    5.3489   -4.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    7.5075   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    7.6622   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    5.6732   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    0.1145   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    1.4347   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    2.9106    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    1.4408    2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    2.5236    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    1.7230    3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231    0.5607    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845   -0.3317    3.0437 H   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  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
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 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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M  END

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -6.9826   -2.7751   -2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926   -1.9079   -1.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8936   -2.2184   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0356   -3.2458    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4978   -2.5369   -1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7075   -0.7232   -1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -1.6141   -1.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -2.8263   -2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934   -3.6548   -2.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922   -3.3275   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -2.1427   -1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681   -1.3338   -1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -0.5487    0.6879 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117533D          

110113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0004534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H57N5O7/c1-27(2)24-34-40(51)46-23-15-20-32(46)38(49)43-31(25-29-16-9-7-10-17-29)39(50)45(6)36(28(3)4)41(52)44(5)33(26-30-18-11-8-12-19-30)37(48)42-22-14-13-21-35(47)53-34/h7-12,16-19,27-28,31-34,36H,13-15,20-26H2,1-6H3,(H,42,48)(H,43,49)/t31-,32-,33-,34-,36-/m0/s1

> <INCHI_KEY>
LBIZSPIYLQJQFV-NRYNYGQJSA-N

> <FORMULA>
C41H57N5O7

> <MOLECULAR_WEIGHT>
731.935

> <EXACT_MASS>
731.425799195

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.49057574438315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,18S,23aS)-3,9-dibenzyl-5,8-dimethyl-18-(2-methylpropyl)-6-(propan-2-yl)-docosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclohenicosane-1,4,7,10,16,19-hexone

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
4.085800805999999

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.19251192456046

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.383204643021077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0440238545938505

> <JCHEM_POLAR_SURFACE_AREA>
145.43

> <JCHEM_REFRACTIVITY>
200.78580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,18S,23aS)-3,9-dibenzyl-6-isopropyl-5,8-dimethyl-18-(2-methylpropyl)-tetradecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclohenicosane-1,4,7,10,16,19-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
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    5.1310    1.6246    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569    4.0027    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    4.1257    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    2.6247    2.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    3.0346    3.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.2346    3.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    2.3363    3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    2.1429   -1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    2.4836   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    3.3417   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    3.3023   -3.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    5.3489   -4.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8884    7.5075   -2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653    7.6622   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686    5.6732   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    0.1145   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    1.4347   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078    2.9106    1.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    1.4408    2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3136    2.5236    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438    1.7230    3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231    0.5607    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2845   -0.3317    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 36 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52  5  1  0
 23 18  1  0
 43 38  1  0
 51 47  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  6
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 16 73  1  6
 17 74  1  0
 17 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 23 80  1  0
 25 81  1  0
 25 82  1  0
 25 83  1  0
 28 84  1  6
 29 85  1  6
 30 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 31 91  1  0
 33 92  1  0
 33 93  1  0
 33 94  1  0
 36 95  1  6
 37 96  1  0
 37 97  1  0
 39 98  1  0
 40 99  1  0
 41100  1  0
 42101  1  0
 43102  1  0
 44103  1  0
 47104  1  6
 48105  1  0
 48106  1  0
 49107  1  0
 49108  1  0
 50109  1  0
 50110  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.983  -2.775  -2.553  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.193  -1.908  -1.539  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.894  -2.218  -0.216  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.795  -2.369  -1.622  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.772  -1.693  -0.775  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.475  -2.215  -0.945  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.930  -3.409  -0.713  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.552  -4.222  -1.636  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.702  -3.921   0.657  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.312  -4.510   0.812  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.402  -4.003   2.014  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.584  -3.095   1.697  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.036  -3.246   0.329  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.072  -2.260  -0.673  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.498  -2.537  -1.762  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.713  -0.926  -0.595  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.708  -0.723  -1.677  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.844  -1.614  -1.780  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.795  -2.826  -2.481  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.893  -3.655  -2.582  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.092  -3.328  -1.997  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.179  -2.143  -1.300  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.068  -1.334  -1.214  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.206  -0.549   0.688  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.250  -1.348   1.357  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.772   0.579   1.457  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.727   0.375   2.725  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.389   1.892   0.931  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.426   2.954   0.980  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.669   2.558   0.182  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.883   3.441   2.291  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.151   2.313   1.546  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.000   2.224   2.979  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.016   2.822   0.817  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.587   3.830   1.266  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.479   2.217  -0.438  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.440   3.060  -1.223  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.811   4.333  -1.635  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.033   4.258  -2.744  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.652   5.381  -3.249  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.422   6.602  -2.628  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.407   6.680  -1.539  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.010   5.549  -1.058  0.00  0.00           C+0
HETATM   44  N   UNK     0      -0.983   0.868  -0.241  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.942   0.441   0.665  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.663  -0.502   1.491  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.340   0.955   0.826  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.323   1.848   2.018  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.660   1.654   2.644  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.211   0.356   2.177  0.00  0.00           C+0
HETATM   51  N   UNK     0      -4.250  -0.108   1.195  0.00  0.00           N+0
HETATM   52  C   UNK     0      -4.148  -1.430   0.615  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.407  -2.397   1.386  0.00  0.00           O+0
HETATM   54  H   UNK     0      -8.052  -2.768  -2.299  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.758  -2.475  -3.577  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.608  -3.804  -2.397  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.395  -0.875  -1.816  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.778  -1.407   0.521  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.018  -2.245  -0.395  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.675  -3.232   0.157  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.794  -3.458  -1.306  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.456  -2.436  -2.698  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.672  -0.647  -1.252  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.826  -3.205   1.461  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.495  -4.708   0.825  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.306  -4.360  -0.106  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.436  -5.608   0.909  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.726  -4.865   2.635  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.289  -3.418   2.659  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.368  -3.371   2.430  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.289  -2.047   1.906  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.361  -4.243   0.116  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.900  -0.137  -0.829  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.217  -0.707  -2.701  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.126   0.329  -1.610  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.866  -3.097  -2.947  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.848  -4.604  -3.130  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.966  -3.956  -2.060  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.117  -1.835  -0.815  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.179  -0.410  -0.664  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.196  -0.816   1.459  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.934  -1.582   2.402  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.281  -2.313   0.823  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.180   1.728  -0.174  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.029   3.851   0.415  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.428   3.361   0.422  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.496   2.613  -0.898  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.131   1.625   0.537  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.857   4.003   2.105  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.208   4.126   2.840  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.179   2.625   2.980  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.288   3.035   3.304  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.556   1.235   3.281  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.895   2.336   3.572  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.434   2.143  -1.094  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.730   2.484  -2.127  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.326   3.342  -0.611  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.216   3.302  -3.232  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.298   5.349  -4.090  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.888   7.508  -2.992  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.565   7.662  -1.074  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.669   5.673  -0.215  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.559   0.115  -0.866  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.735   1.435  -0.090  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.108   2.911   1.770  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.567   1.441   2.744  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.314   2.524   2.338  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.644   1.723   3.759  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.223   0.561   1.724  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.285  -0.332   3.044  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    4   57                                             
CONECT    3    2   58   59   60                                             
CONECT    4    2    5   61   62                                             
CONECT    5    4    6   52   63                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   64   65                                             
CONECT   10    9   11   66   67                                             
CONECT   11   10   12   68   69                                             
CONECT   12   11   13   70   71                                             
CONECT   13   12   14   72                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24   73                                             
CONECT   17   16   18   74   75                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   76                                                  
CONECT   20   19   21   77                                                  
CONECT   21   20   22   78                                                  
CONECT   22   21   23   79                                                  
CONECT   23   22   18   80                                                  
CONECT   24   16   25   26                                                  
CONECT   25   24   81   82   83                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   84                                             
CONECT   29   28   30   31   85                                             
CONECT   30   29   86   87   88                                             
CONECT   31   29   89   90   91                                             
CONECT   32   28   33   34                                                  
CONECT   33   32   92   93   94                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44   95                                             
CONECT   37   36   38   96   97                                             
CONECT   38   37   39   43                                                  
CONECT   39   38   40   98                                                  
CONECT   40   39   41   99                                                  
CONECT   41   40   42  100                                                  
CONECT   42   41   43  101                                                  
CONECT   43   42   38  102                                                  
CONECT   44   36   45  103                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51  104                                             
CONECT   48   47   49  105  106                                             
CONECT   49   48   50  107  108                                             
CONECT   50   49   51  109  110                                             
CONECT   51   50   52   47                                                  
CONECT   52   51   53    5                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   47                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  226    0
END

RDKit          3D

110113  0  0  0  0  0  0  0  0999 V2000
   -6.9826   -2.7751   -2.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926   -1.9079   -1.5393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8936   -2.2184   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₁H₅₇N₅O₇

Average Mass

731.9350 Da

Monoisotopic Mass

731.42580 Da

IUPAC Name

(3S,6S,9S,18S,23aS)-3,9-dibenzyl-5,8-dimethyl-18-(2-methylpropyl)-6-(propan-2-yl)-docosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclohenicosane-1,4,7,10,16,19-hexone

Traditional Name

(3S,6S,9S,18S,23aS)-3,9-dibenzyl-6-isopropyl-5,8-dimethyl-18-(2-methylpropyl)-tetradecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclohenicosane-1,4,7,10,16,19-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1OC(=O)CCCCNC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C41H57N5O7/c1-27(2)24-34-40(51)46-23-15-20-32(46)38(49)43-31(25-29-16-9-7-10-17-29)39(50)45(6)36(28(3)4)41(52)44(5)33(26-30-18-11-8-12-19-30)37(48)42-22-14-13-21-35(47)53-34/h7-12,16-19,27-28,31-34,36H,13-15,20-26H2,1-6H3,(H,42,48)(H,43,49)/t31-,32-,33-,34-,36-/m0/s1

InChI Key

LBIZSPIYLQJQFV-NRYNYGQJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Cladobotryum sp.	NPAtlas	12608823

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
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen 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	4.17	ALOGPS
logP	4.09	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	200.79 m³·mol⁻¹	ChemAxon
Polarizability	79.49 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

NPAtlas ID

NPA001325

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8570612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395171

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for T987 A (NP0004534)

MOL for NP0004534 (T987 A)

3D MOL for NP0004534 (T987 A)

3D SDF for NP0004534 (T987 A)

3D-SDF for NP0004534 (T987 A)

PDB for NP0004534 (T987 A)

3D PDB for NP0004534 (T987 A)

SMILES for NP0004534 (T987 A)

INCHI for NP0004534 (T987 A)

Structure for NP0004534 (T987 A)

3D Structure for NP0004534 (T987 A)