NP-MRD: Showing NP-Card for Mortiamide B (NP0016992)

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Record Information

Version

2.0

Created at

2021-01-06 01:50:01 UTC

Updated at

2021-07-15 17:24:15 UTC

NP-MRD ID

NP0016992

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mortiamide B

Provided By

NPAtlas

Description

Mortiamide B is found in Mortierella sp. Based on a literature review very few articles have been published on (3S,6R,9R,12S,15R,18R,21R)-3,6,12-tribenzyl-9,15,18,21-tetrakis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107243D          

124127  0  0  0  0            999 V2000
    2.7214    4.9309    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    3.7629    1.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5872    4.3004    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    3.3112    0.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2204    2.9144   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    2.3459   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    2.9520   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.0914    0.4606 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8697    1.3926    1.5168 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1306    2.0144    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    1.2300    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    1.7438    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    3.0955    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    3.9192    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732    3.3664    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.1653   -0.5754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.0093   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -1.0506   -2.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -2.2225   -0.2476 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4414   -2.5369    0.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7614   -2.7660    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -3.7035    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -2.2223    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -2.9634    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -3.6180    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -3.1507   -1.2053 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9191   -3.7889   -2.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0072   -3.9538   -3.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -5.1051   -1.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -4.0318   -0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -3.7959   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -4.3690   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -2.9818   -0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6757   -3.8384    1.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5466   -4.9858    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -4.4576    1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -1.7392    0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -0.4969    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.0443    1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    0.3971   -0.3086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4397   -0.0105   -0.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2453   -0.0213    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850    1.1449    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5542    1.0756    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597   -0.1381    2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2099   -1.3208    2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498   -1.2255    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    0.6173   -1.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    0.7539   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -0.0849   -2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    1.6967   -1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0393    2.9617   -2.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3275    3.6408   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    3.4026   -3.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    4.0774   -2.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407    5.0555   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    5.3283   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    4.6339   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    2.0242   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    2.3213    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.6659    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    4.9190    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    4.9860    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    5.8945    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    2.9213    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    5.3920    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    3.8154    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    4.2929    3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    4.2426    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    3.0808   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    0.6403    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883    2.1700    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    0.5082    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.1564    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1552    1.0651   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    3.5146   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7955    4.9703    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    4.0080    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    0.4435   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -3.0901   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -1.6652    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -3.7056   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -1.9234   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -2.6728    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -4.2469    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -3.4323    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -4.4581    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -1.4688    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -2.1716   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -3.1057   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -4.3212   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -4.7434   -3.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -3.0166   -3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -5.8867   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -5.4643   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -5.1445   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -5.0484   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -2.7149   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -3.1533    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558   -5.2066    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -4.6695   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   -5.9113    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -5.0466    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -5.1857    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -3.6876    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -1.7346    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    1.4120    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    0.8411   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5277   -0.8876   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6567    2.1195    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919    1.9873    2.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3690   -0.1673    3.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3937   -2.2422    2.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0414   -2.1575    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0202    0.6762   -2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    1.2737   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9982    2.5490   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    3.6137   -2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    2.6295   -3.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749    3.8955   -3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517    5.6190   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    6.0979   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    4.8626   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.0322    0.3574 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
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  6  8  1  0  0  0  0
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M  END

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    2.7214    4.9309    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    3.7629    1.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5872    4.3004    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    3.3112    0.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2204    2.9144   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    2.3459   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    2.9520   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.0914    0.4606 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8697    1.3926    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    2.0144    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    1.2300    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    1.7438    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107243D          

124127  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0016992

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([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/C47H63N7O7/c1-27(2)37-44(58)49-34(24-31-18-12-9-13-19-31)41(55)48-35(25-32-20-14-10-15-21-32)42(56)52-39(29(5)6)46(60)54-40(30(7)8)47(61)53-38(28(3)4)45(59)50-36(43(57)51-37)26-33-22-16-11-17-23-33/h9-23,27-30,34-40H,24-26H2,1-8H3,(H,48,55)(H,49,58)(H,50,59)(H,51,57)(H,52,56)(H,53,61)(H,54,60)/t34-,35+,36+,37-,38-,39-,40-/m1/s1

> <INCHI_KEY>
NNDZTIMIAKSAPQ-SJOIRAKZSA-N

> <FORMULA>
C47H63N7O7

> <MOLECULAR_WEIGHT>
838.063

> <EXACT_MASS>
837.478897397

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
91.47248139194791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9R,12S,15R,18R,21R)-3,6,12-tribenzyl-9,15,18,21-tetrakis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.763327007

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.951867056377885

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.572853425902423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3733705074461127

> <JCHEM_POLAR_SURFACE_AREA>
203.7

> <JCHEM_REFRACTIVITY>
230.9212

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9R,12S,15R,18R,21R)-3,6,12-tribenzyl-9,15,18,21-tetraisopropyl-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.721   4.931   1.736  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.777   3.763   1.885  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.587   4.300   2.706  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.227   3.311   0.521  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.220   2.914  -0.403  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.489   2.346  -0.233  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.508   2.952  -0.730  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.861   1.091   0.461  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.870   1.393   1.517  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.131   2.014   1.066  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.153   1.230   0.581  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.377   1.744   0.179  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.581   3.095   0.266  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.565   3.919   0.754  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.373   3.366   1.139  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.348   0.165  -0.575  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.738  -1.009  -1.001  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.443  -1.051  -2.276  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.368  -2.223  -0.248  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.441  -2.537   0.752  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.761  -2.766   0.045  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.123  -3.704   1.643  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.040  -2.222   0.276  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.903  -2.963   0.023  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.440  -3.618   1.042  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.104  -3.151  -1.205  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.919  -3.789  -2.324  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.007  -3.954  -3.529  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.512  -5.105  -1.982  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.006  -4.032  -0.975  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.393  -3.796  -0.958  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.106  -4.369  -1.884  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.194  -2.982  -0.029  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.676  -3.838   1.137  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.547  -4.986   0.682  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.532  -4.458   1.915  0.00  0.00           C+0
HETATM   37  N   UNK     0      -2.647  -1.739   0.386  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.285  -0.497   0.633  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.282  -0.044   1.857  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.976   0.397  -0.309  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.440  -0.011  -0.573  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.245  -0.021   0.658  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.785   1.145   1.134  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.554   1.076   2.292  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.760  -0.138   2.932  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.210  -1.321   2.446  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.450  -1.226   1.294  0.00  0.00           C+0
HETATM   48  N   UNK     0      -3.309   0.617  -1.576  0.00  0.00           N+0
HETATM   49  C   UNK     0      -1.979   0.754  -1.912  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.525  -0.085  -2.786  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.929   1.697  -1.462  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.039   2.962  -2.325  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.328   3.641  -2.227  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.423   3.403  -3.033  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.616   4.077  -2.917  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.741   5.056  -1.941  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.675   5.328  -1.114  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.493   4.634  -1.256  0.00  0.00           C+0
HETATM   59  N   UNK     0      -0.938   2.024  -0.073  0.00  0.00           N+0
HETATM   60  C   UNK     0       0.159   2.321   0.759  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.255   1.666   1.859  0.00  0.00           O+0
HETATM   62  H   UNK     0       3.279   4.919   0.773  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.447   4.986   2.568  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.144   5.894   1.742  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.185   2.921   2.454  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.467   5.392   2.436  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.354   3.815   2.454  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.789   4.293   3.781  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.741   4.243   0.141  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.963   3.081  -1.439  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.987   0.640   0.988  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.388   2.170   2.193  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.113   0.508   2.152  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.050   0.156   0.491  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.155   1.065  -0.201  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.523   3.515  -0.042  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.795   4.970   0.792  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.601   4.008   1.516  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.258   0.444  -1.061  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.415  -3.090  -0.979  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.612  -1.665   1.412  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.802  -3.706  -0.510  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.870  -1.923  -0.699  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.621  -2.673   0.739  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.200  -4.247   1.309  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.081  -3.432   2.707  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.936  -4.458   1.544  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.938  -1.469   1.047  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.200  -2.172  -1.653  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.728  -3.106  -2.645  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.603  -4.321  -4.407  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.754  -4.743  -3.356  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.526  -3.017  -3.747  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.093  -5.887  -2.647  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.270  -5.464  -0.940  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.619  -5.144  -2.151  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.693  -5.048  -0.798  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.157  -2.715  -0.568  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.169  -3.153   1.847  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.356  -5.207   1.411  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.053  -4.670  -0.271  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.995  -5.911   0.492  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.013  -5.047   2.733  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.940  -5.186   1.333  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.920  -3.688   2.429  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.604  -1.735   0.561  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.096   1.412   0.169  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.858   0.841  -1.199  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.528  -0.888  -1.213  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.657   2.119   0.673  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.992   1.987   2.690  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.369  -0.167   3.843  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.394  -2.242   2.971  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.041  -2.158   0.919  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.020   0.676  -2.387  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.090   1.274  -1.729  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.998   2.549  -3.383  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.171   3.614  -2.258  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.320   2.630  -3.800  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.475   3.896  -3.544  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.652   5.619  -1.805  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.780   6.098  -0.351  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.684   4.863  -0.605  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.919   2.032   0.357  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3    4   65                                             
CONECT    3    2   66   67   68                                             
CONECT    4    2    5   60   69                                             
CONECT    5    4    6   70                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16   71                                             
CONECT    9    8   10   72   73                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   74                                                  
CONECT   12   11   13   75                                                  
CONECT   13   12   14   76                                                  
CONECT   14   13   15   77                                                  
CONECT   15   14   10   78                                                  
CONECT   16    8   17   79                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23   80                                             
CONECT   20   19   21   22   81                                             
CONECT   21   20   82   83   84                                             
CONECT   22   20   85   86   87                                             
CONECT   23   19   24   88                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30   89                                             
CONECT   27   26   28   29   90                                             
CONECT   28   27   91   92   93                                             
CONECT   29   27   94   95   96                                             
CONECT   30   26   31   97                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37   98                                             
CONECT   34   33   35   36   99                                             
CONECT   35   34  100  101  102                                             
CONECT   36   34  103  104  105                                             
CONECT   37   33   38  106                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48  107                                             
CONECT   41   40   42  108  109                                             
CONECT   42   41   43   47                                                  
CONECT   43   42   44  110                                                  
CONECT   44   43   45  111                                                  
CONECT   45   44   46  112                                                  
CONECT   46   45   47  113                                                  
CONECT   47   46   42  114                                                  
CONECT   48   40   49  115                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   59  116                                             
CONECT   52   51   53  117  118                                             
CONECT   53   52   54   58                                                  
CONECT   54   53   55  119                                                  
CONECT   55   54   56  120                                                  
CONECT   56   55   57  121                                                  
CONECT   57   56   58  122                                                  
CONECT   58   57   53  123                                                  
CONECT   59   51   60  124                                                  
CONECT   60   59   61    4                                                  
CONECT   61   60                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   22                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   29                                                            
CONECT   97   30                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   59                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  254    0
END

RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    2.7214    4.9309    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    3.7629    1.8848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5872    4.3004    2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    3.3112    0.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2204    2.9144   -0.4026 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887    2.3459   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    2.9520   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    1.0914    0.4606 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8697    1.3926    1.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    2.0144    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1531    1.2300    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    1.7438    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5813    3.0955    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    3.9192    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732    3.3664    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.1653   -0.5754 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -1.0093   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -1.0506   -2.2759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681   -2.2225   -0.2476 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4414   -2.5369    0.7520 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7614   -2.7660    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -3.7035    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -2.2223    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -2.9634    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -3.6180    1.0415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1037   -3.1507   -1.2053 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9191   -3.7889   -2.3243 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0072   -3.9538   -3.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -5.1051   -1.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -4.0318   -0.9749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -3.7959   -0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -4.3690   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -2.9818   -0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6757   -3.8384    1.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5466   -4.9858    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -4.4576    1.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -1.7392    0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -0.4969    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.0443    1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758    0.3971   -0.3086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4397   -0.0105   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453   -0.0213    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850    1.1449    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5542    1.0756    2.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7597   -0.1381    2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2099   -1.3208    2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4498   -1.2255    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    0.6173   -1.5758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    0.7539   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249   -0.0849   -2.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    1.6967   -1.4619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0393    2.9617   -2.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275    3.6408   -2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228    3.4026   -3.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    4.0774   -2.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407    5.0555   -1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    5.3283   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    4.6339   -1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377    2.0242   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    2.3213    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.6659    1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    4.9190    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    4.9860    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    5.8945    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    2.9213    2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    5.3920    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    3.8154    2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    4.2929    3.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412    4.2426    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    3.0808   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    0.6403    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883    2.1700    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127    0.5082    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.1564    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1552    1.0651   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229    3.5146   -0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7955    4.9703    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    4.0080    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    0.4435   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -3.0901   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118   -1.6652    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -3.7056   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -1.9234   -0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212   -2.6728    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -4.2469    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0811   -3.4323    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9358   -4.4581    1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -1.4688    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996   -2.1716   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281   -3.1057   -2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -4.3212   -4.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -4.7434   -3.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -3.0166   -3.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -5.8867   -2.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -5.4643   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185   -5.1445   -2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -5.0484   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -2.7149   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1688   -3.1533    1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558   -5.2066    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -4.6695   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949   -5.9113    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -5.0466    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -5.1857    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -3.6876    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -1.7346    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    1.4120    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6517    5.6190   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7796    6.0979   -0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843    4.8626   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.0322    0.3574 H   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

C₄₇H₆₃N₇O₇

Average Mass

838.0630 Da

Monoisotopic Mass

837.47890 Da

IUPAC Name

(3S,6R,9R,12S,15R,18R,21R)-3,6,12-tribenzyl-9,15,18,21-tetrakis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

Traditional Name

(3S,6R,9R,12S,15R,18R,21R)-3,6,12-tribenzyl-9,15,18,21-tetraisopropyl-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C47H63N7O7/c1-27(2)37-44(58)49-34(24-31-18-12-9-13-19-31)41(55)48-35(25-32-20-14-10-15-21-32)42(56)52-39(29(5)6)46(60)54-40(30(7)8)47(61)53-38(28(3)4)45(59)50-36(43(57)51-37)26-33-22-16-11-17-23-33/h9-23,27-30,34-40H,24-26H2,1-8H3,(H,48,55)(H,49,58)(H,50,59)(H,51,57)(H,52,56)(H,53,61)(H,54,60)/t34-,35+,36+,37-,38-,39-,40-/m1/s1

InChI Key

NNDZTIMIAKSAPQ-SJOIRAKZSA-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
Mortierella sp.	NPAtlas	28921982

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	3.58	ALOGPS
logP	4.76	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.7 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	230.92 m³·mol⁻¹	ChemAxon
Polarizability	91.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA022465

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62453190

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mortiamide B (NP0016992)

MOL for NP0016992 (Mortiamide B)

3D MOL for NP0016992 (Mortiamide B)

3D SDF for NP0016992 (Mortiamide B)

3D-SDF for NP0016992 (Mortiamide B)

PDB for NP0016992 (Mortiamide B)

3D PDB for NP0016992 (Mortiamide B)

SMILES for NP0016992 (Mortiamide B)

INCHI for NP0016992 (Mortiamide B)

Structure for NP0016992 (Mortiamide B)

3D Structure for NP0016992 (Mortiamide B)