NP-MRD: Showing NP-Card for Homodestcardin (NP0006655)

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Record Information

Version

1.0

Created at

2020-12-09 03:36:35 UTC

Updated at

2021-07-15 16:55:25 UTC

NP-MRD ID

NP0006655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Homodestcardin

Provided By

NPAtlas

Description

Homodestcardin is found in Unknown-fungus sp. strain no. 001314c. It was first documented in 2006 (PMID: 17125221). Based on a literature review very few articles have been published on (3S,6S,9S,16R,21S,21aS)-3,6-bis[(2S)-butan-2-yl]-1,10-dihydroxy-5,8,9,21-tetramethyl-16-(2-methylpropyl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

 99100  0  0  0  0            999 V2000
    2.5957   -4.9886   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -4.9029    0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8105   -3.6746    1.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807   -3.8126    2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -2.3631    0.4884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5776   -2.2100   -0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -1.6871   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.6391   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -2.0954    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1526   -3.5892    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3612   -3.8211    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -3.7573   -0.9873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1950   -2.4767   -1.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1235   -1.6601   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -0.7219    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -1.1031    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    0.6812    0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0165    1.4786    0.8212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8314    1.4979   -0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0882    2.0995   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0208    2.4298   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.8071    1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    1.9351    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    1.8608    3.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    3.2284    1.5058 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0130    3.9874    1.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7255    4.5820    0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    3.9332   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    3.9263   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    3.3005   -0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3049    4.3679    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.7474   -1.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    3.7106   -2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.3919   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.9447   -2.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    0.4594   -0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8465    1.0077    0.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3031   -0.0012    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    1.7206    0.1871 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0578    0.9643   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.8308   -0.8699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.0549   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -2.0156   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -2.7828    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -5.8626   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -4.1609   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -5.2927   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -5.1687    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -5.8186    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -3.7003    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -3.0379    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -4.8023    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -3.8300    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -1.6247    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -2.6045   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -1.7181    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -4.2398    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -4.2645    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -4.5932    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681   -2.9245    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -3.9090   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -4.6491   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -2.7153   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -2.0045   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.2073   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486    2.5155    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209    1.0487    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    0.5260   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7612    1.9980   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    3.1880   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    1.5816   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3170    2.2744    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134    3.4872   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8819    2.1644   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    3.9216    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    3.0844    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    3.3024    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    4.8516    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    5.4673   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    2.5263    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    4.5030   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    4.0395    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    5.3560    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    3.3229   -3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    3.8384   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    4.6755   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    0.2345    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    1.7729    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    0.6440    2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -0.6325    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -0.4967    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.0096    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    2.7335   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    1.2784   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133   -0.1025   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    1.2313   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -1.6178   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600   -0.1456   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.7422   -2.0106 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
  3  4  1  0  0  0  0
  3  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
 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
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 17 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 43 44  2  0  0  0  0
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  1 45  1  0  0  0  0
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  3 50  1  1  0  0  0
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M  END

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
    2.5957   -4.9886   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -4.9029    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -3.6746    1.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807   -3.8126    2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -2.3631    0.4884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5776   -2.2100   -0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -1.6871   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.6391   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -2.0954    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1526   -3.5892    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3612   -3.8211    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -3.7573   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -2.4767   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -1.6601   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -0.7219    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -1.1031    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    0.6812    0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0165    1.4786    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.4979   -0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0882    2.0995   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0208    2.4298   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.8071    1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3198    3.2284    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    3.9874    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    4.5820    0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    3.9332   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    3.9263   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    3.3005   -0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3049    4.3679    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.7474   -1.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    3.7106   -2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.3919   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.9447   -2.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    0.4594   -0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8465    1.0077    0.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3031   -0.0012    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    1.7206    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.9643   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.8308   -0.8699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.0549   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -2.0156   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -2.7828    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119063D          

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  2 48  1  0  0  0  0
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 40 96  1  0  0  0  0
 42 97  1  0  0  0  0
 42 98  1  0  0  0  0
 42 99  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006655

> <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])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H55N5O7/c1-11-19(5)25-31(42)36(10)27(20(6)12-2)32(43)35(9)22(8)28(39)33-15-13-24(38)44-23(17-18(3)4)30(41)37-16-14-21(7)26(37)29(40)34-25/h18-23,25-27H,11-17H2,1-10H3,(H,33,39)(H,34,40)/t19-,20-,21-,22-,23+,25-,26-,27-/m0/s1

> <INCHI_KEY>
AIPPDKJKKDOWTJ-MKUQIKACSA-N

> <FORMULA>
C32H55N5O7

> <MOLECULAR_WEIGHT>
621.82

> <EXACT_MASS>
621.410149131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
67.62489599416439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,16R,21S,21aS)-3,6-bis[(2S)-butan-2-yl]-5,8,9,21-tetramethyl-16-(2-methylpropyl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.181523578333332

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.21637455519592

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.60116397377973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.590643706188301

> <JCHEM_POLAR_SURFACE_AREA>
145.43

> <JCHEM_REFRACTIVITY>
164.86100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,16R,21S,21aS)-3,6-bis[(2S)-butan-2-yl]-5,8,9,21-tetramethyl-16-(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 42 97  1  0
 42 98  1  0
 42 99  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       2.596  -4.989  -0.848  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.771  -4.903   0.367  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.811  -3.675   1.213  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.881  -3.813   2.390  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.704  -2.363   0.488  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.578  -2.210  -0.377  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.690  -1.687  -0.282  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.946  -0.639  -1.022  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.865  -2.095   0.523  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.153  -3.589   0.457  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.361  -3.821   1.344  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.526  -3.757  -0.987  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.195  -2.477  -1.345  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.123  -1.660  -0.113  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.027  -0.722   0.381  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.251  -1.103   0.586  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.742   0.681   0.702  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.016   1.479   0.821  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.831   1.498  -0.431  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.088   2.099  -1.604  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.021   2.430  -0.167  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.001   0.807   1.871  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.274   1.935   2.228  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.525   1.861   3.229  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.320   3.228   1.506  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.013   3.987   1.543  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.726   4.582   0.226  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.187   3.933  -0.666  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.104   3.926  -1.883  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.433   3.301  -0.103  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.305   4.368   0.525  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.171   2.747  -1.222  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.627   3.711  -2.220  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.466   1.392  -1.413  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.333   0.945  -2.606  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.909   0.459  -0.363  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.846   1.008   0.622  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.303  -0.001   1.691  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.067   1.721   0.187  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.058   0.964  -0.624  0.00  0.00           C+0
HETATM   41  N   UNK     0       3.292  -0.831  -0.870  0.00  0.00           N+0
HETATM   42  C   UNK     0       3.957  -1.055  -2.153  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.026  -2.016  -0.081  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.040  -2.783   0.113  0.00  0.00           O+0
HETATM   45  H   UNK     0       2.179  -5.863  -1.488  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.575  -4.161  -1.556  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.648  -5.293  -0.598  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.711  -5.169   0.076  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.053  -5.819   0.999  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.873  -3.700   1.698  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.088  -3.038   2.395  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.333  -4.802   2.359  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.433  -3.830   3.362  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.563  -1.625   1.390  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.810  -2.604  -1.381  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.740  -1.718   1.534  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.371  -4.240   0.796  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.156  -4.264   0.724  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.138  -4.593   2.138  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.668  -2.925   1.898  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.615  -3.909  -1.591  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.187  -4.649  -1.102  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.243  -2.715  -1.618  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.679  -2.005  -2.194  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.131   1.207  -0.098  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.749   2.515   1.074  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.621   1.049   1.633  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.295   0.526  -0.698  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.761   1.998  -2.492  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.963   3.188  -1.437  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.162   1.582  -1.851  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.317   2.274   0.892  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.713   3.487  -0.363  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.882   2.164  -0.788  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.064   3.922   2.002  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.547   3.084   0.421  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.241   3.302   1.884  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.028   4.852   2.243  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.192   5.467  -0.035  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.156   2.526   0.643  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.242   4.503  -0.021  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.554   4.040   1.560  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.799   5.356   0.547  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.402   3.323  -3.246  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.713   3.838  -2.155  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.081   4.676  -2.147  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.924   0.235   0.201  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.284   1.773   1.271  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.768   0.644   2.504  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.126  -0.633   1.351  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.469  -0.497   2.193  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.598   2.010   1.153  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.853   2.733  -0.256  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.097   1.278  -0.289  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.013  -0.103  -0.402  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.050   1.231  -1.702  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.303  -1.618  -2.883  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.360  -0.146  -2.610  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.843  -1.742  -2.011  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48   49                                             
CONECT    3    2    4    5   50                                             
CONECT    4    3   51   52   53                                             
CONECT    5    3    6   43   54                                             
CONECT    6    5    7   55                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   56                                             
CONECT   10    9   11   12   57                                             
CONECT   11   10   58   59   60                                             
CONECT   12   10   13   61   62                                             
CONECT   13   12   14   63   64                                             
CONECT   14   13   15    9                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   65                                             
CONECT   18   17   19   66   67                                             
CONECT   19   18   20   21   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   19   72   73   74                                             
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   75   76                                             
CONECT   26   25   27   77   78                                             
CONECT   27   26   28   79                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   80                                             
CONECT   31   30   81   82   83                                             
CONECT   32   30   33   34                                                  
CONECT   33   32   84   85   86                                             
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41   87                                             
CONECT   37   36   38   39   88                                             
CONECT   38   37   89   90   91                                             
CONECT   39   37   40   92   93                                             
CONECT   40   39   94   95   96                                             
CONECT   41   36   42   43                                                  
CONECT   42   41   97   98   99                                             
CONECT   43   41   44    5                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  200    0
END

RDKit          3D

99100  0  0  0  0  0  0  0  0999 V2000
    2.5957   -4.9886   -0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -4.9029    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -3.6746    1.2127 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807   -3.8126    2.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -2.3631    0.4884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5776   -2.2100   -0.3771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -1.6871   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.6391   -1.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -2.0954    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1526   -3.5892    0.4566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3612   -3.8211    1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -3.7573   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -2.4767   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -1.6601   -0.1133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0274   -0.7219    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -1.1031    0.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    0.6812    0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0165    1.4786    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8314    1.4979   -0.4308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0882    2.0995   -1.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0208    2.4298   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009    0.8071    1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    1.9351    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    1.8608    3.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    3.2284    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0130    3.9874    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    4.5820    0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    3.9332   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    3.9263   -1.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    3.3005   -0.1027 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3049    4.3679    0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.7474   -1.2217 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    3.7106   -2.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.3919   -1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.9447   -2.6058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    0.4594   -0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8465    1.0077    0.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3031   -0.0012    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    1.7206    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.9643   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.8308   -0.8699 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.0549   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -2.0156   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -2.7828    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -5.8626   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -4.1609   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -5.2927   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -5.1687    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -5.8186    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731   -3.7003    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881   -3.0379    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334   -4.8023    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -3.8300    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -1.6247    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -2.6045   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -1.7181    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -4.2398    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -4.2645    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -4.5932    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681   -2.9245    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -3.9090   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -4.6491   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -2.7153   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -2.0045   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1305    1.2073   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486    2.5155    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209    1.0487    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2953    0.5260   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7612    1.9980   -2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9628    3.1880   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1623    1.5816   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3170    2.2744    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134    3.4872   -0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8819    2.1644   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    3.9216    2.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467    3.0844    0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406    3.3024    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    4.8516    2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918    5.4673   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    2.5263    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    4.5030   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540    4.0395    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    5.3560    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    3.3229   -3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    3.8384   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    4.6755   -2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9241    0.2345    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    1.7729    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    0.6440    2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -0.6325    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -0.4967    2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.0096    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    2.7335   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    1.2784   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133   -0.1025   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    1.2313   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -1.6178   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600   -0.1456   -2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -1.7422   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
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  1 47  1  0
  2 48  1  0
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  3 50  1  1
  4 51  1  0
  4 52  1  0
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 42 99  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₂H₅₅N₅O₇

Average Mass

621.8200 Da

Monoisotopic Mass

621.41015 Da

IUPAC Name

(3S,6S,9S,16R,21S,21aS)-3,6-bis[(2S)-butan-2-yl]-5,8,9,21-tetramethyl-16-(2-methylpropyl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

(3S,6S,9S,16R,21S,21aS)-3,6-bis[(2S)-butan-2-yl]-5,8,9,21-tetramethyl-16-(2-methylpropyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](C)CCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C1=O

InChI Identifier

InChI=1S/C32H55N5O7/c1-11-19(5)25-31(42)36(10)27(20(6)12-2)32(43)35(9)22(8)28(39)33-15-13-24(38)44-23(17-18(3)4)30(41)37-16-14-21(7)26(37)29(40)34-25/h18-23,25-27H,11-17H2,1-10H3,(H,33,39)(H,34,40)/t19-,20-,21-,22-,23+,25-,26-,27-/m0/s1

InChI Key

AIPPDKJKKDOWTJ-MKUQIKACSA-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
Unknown-fungus sp. strain no. 001314c	NPAtlas	17125221

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.88	ALOGPS
logP	2.18	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-2.6	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	6	ChemAxon
Refractivity	164.86 m³·mol⁻¹	ChemAxon
Polarizability	67.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA012929

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29213647

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586683

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Amagata T, Morinaka BI, Amagata A, Tenney K, Valeriote FA, Lobkovsky E, Clardy J, Crews P: A chemical study of cyclic depsipeptides produced by a sponge-derived fungus. J Nat Prod. 2006 Nov;69(11):1560-5. doi: 10.1021/np060178k. [PubMed:17125221 ]

Showing NP-Card for Homodestcardin (NP0006655)

MOL for NP0006655 (Homodestcardin)

3D MOL for NP0006655 (Homodestcardin)

3D SDF for NP0006655 (Homodestcardin)

3D-SDF for NP0006655 (Homodestcardin)

PDB for NP0006655 (Homodestcardin)

3D PDB for NP0006655 (Homodestcardin)

SMILES for NP0006655 (Homodestcardin)

INCHI for NP0006655 (Homodestcardin)

Structure for NP0006655 (Homodestcardin)

3D Structure for NP0006655 (Homodestcardin)