NP-MRD: Showing NP-Card for 27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione (NP0219605)

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Record Information

Version

2.0

Created at

2022-09-05 20:39:38 UTC

Updated at

2022-09-05 20:39:38 UTC

NP-MRD ID

NP0219605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione

Description

27-Benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-(propan-2-yl)-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]Tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 27-Benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-(propan-2-yl)-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]Tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512132D          

 69 75  0  0  0  0            999 V2000
    0.0301    1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649    1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -0.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -1.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -4.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -0.0707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9481   -1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3453    0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7307   -2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382   -2.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   -1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1476    1.0726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865    2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104    2.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    3.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1804    2.7223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4097    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1104    3.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    4.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    5.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    4.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    3.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388    4.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4157    5.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    7.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956    7.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    8.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874    3.9447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    4.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    3.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    2.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4901    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    2.8014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752    2.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718    2.5907    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
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 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
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 58 59  2  0  0  0  0
 53 59  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 63 67  1  0  0  0  0
 67 68  1  0  0  0  0
  4 68  1  0  0  0  0
 68 69  2  0  0  0  0
M  END

     RDKit          3D

131137  0  0  0  0  0  0  0  0999 V2000
   -0.4513    6.8722   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    5.9476   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    6.5348    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    4.5032   -0.1516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0735    4.5272    0.8794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    3.6538    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    2.9013    2.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    3.4554    0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4406    4.5998   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5249    5.8249   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    2.2567   -0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.4723   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2813    0.9673   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4290    2.0004   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8195    1.2177    2.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9140    0.9967    3.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6775    0.9759    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -0.3256   -0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241512132D          

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M  END
> <DATABASE_ID>
NP0219605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(CO)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H62N8O11/c1-29(2)42-50(69)57-23-7-12-40(57)47(66)53-37(27-32-16-20-34(61)21-17-32)48(67)58-24-8-13-41(58)49(68)56-22-6-11-39(56)46(65)52-36(25-30-9-4-3-5-10-30)43(62)51-35(26-31-14-18-33(60)19-15-31)44(63)54-38(28-59)45(64)55-42/h3-5,9-10,14-21,29,35-42,59-61H,6-8,11-13,22-28H2,1-2H3,(H,51,62)(H,52,65)(H,53,66)(H,54,63)(H,55,64)

> <INCHI_KEY>
VGQVPZUFUDZAGA-UHFFFAOYSA-N

> <FORMULA>
C50H62N8O11

> <MOLECULAR_WEIGHT>
951.091

> <EXACT_MASS>
950.453804848

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
97.53632251179393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
27-benzyl-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-(propan-2-yl)-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriacontan-2,8,11,17,20,23,26,29-octone

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.728278468666667

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.798472891699909

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.2002585715164

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443995913445796

> <JCHEM_POLAR_SURFACE_AREA>
267.12

> <JCHEM_REFRACTIVITY>
249.80460000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
27-benzyl-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriacontan-2,8,11,17,20,23,26,29-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.056   2.999   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.374   2.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.344   0.663   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.723   2.946   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.041   2.150   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.613   0.671   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.118   0.302   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.680  -0.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.252  -1.919   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.757  -2.288   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       6.175  -0.071   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.919  -1.420   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.122  -2.738   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.458  -1.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.202  -2.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.405  -4.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.149  -5.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.353  -6.784   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.813  -6.753   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.016  -8.071   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.069  -5.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.866  -4.086   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.255  -0.132   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.734  -0.560   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.103  -2.055   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.844   0.507   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.324   0.079   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.693  -1.416   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.172  -1.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.541  -3.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.431  -4.406   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.951  -3.978   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.582  -2.483   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.476   2.002   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.824   2.746   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.142   1.949   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.855   4.285   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.019   5.293   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.421   6.712   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.451   6.590   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      11.537   5.082   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      11.965   6.561   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.273   7.374   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.898   7.671   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.009   9.207   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.582   9.788   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.936   8.623   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       9.402   7.302   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       8.659   8.651   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.009  10.151   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.119   8.682   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.376  10.030   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.172  11.348   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.429  12.697   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.225  14.015   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.765  13.985   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.561  15.303   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.508  12.636   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.712  11.318   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       6.323   7.363   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       4.844   7.791   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.475   9.287   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.733   6.724   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.197   6.835   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.617   5.409   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.781   3.763   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       4.102   5.229   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       2.754   4.486   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.254   4.836   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   68                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   14   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   26   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   44   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   53                                                       
CONECT   60   51   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   67                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   63   68                                                  
CONECT   68   67    4   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₆₂N₈O₁₁

Average Mass

951.0910 Da

Monoisotopic Mass

950.45380 Da

IUPAC Name

27-benzyl-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-(propan-2-yl)-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriacontan-2,8,11,17,20,23,26,29-octone

Traditional Name

27-benzyl-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriacontan-2,8,11,17,20,23,26,29-octone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(CO)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C2CCCN2C1=O

InChI Identifier

InChI=1S/C50H62N8O11/c1-29(2)42-50(69)57-23-7-12-40(57)47(66)53-37(27-32-16-20-34(61)21-17-32)48(67)58-24-8-13-41(58)49(68)56-22-6-11-39(56)46(65)52-36(25-30-9-4-3-5-10-30)43(62)51-35(26-31-14-18-33(60)19-15-31)44(63)54-38(28-59)45(64)55-42/h3-5,9-10,14-21,29,35-42,59-61H,6-8,11-13,22-28H2,1-2H3,(H,51,62)(H,52,65)(H,53,66)(H,54,63)(H,55,64)

InChI Key

VGQVPZUFUDZAGA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen 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	1.64	ALOGPS
logP	0.73	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	249.8 m³·mol⁻¹	ChemAxon
Polarizability	97.54 Å³	ChemAxon
Number of Rings	7	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione (NP0219605)

MOL for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)

3D MOL for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)

3D SDF for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)

3D-SDF for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)

PDB for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)

3D PDB for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)

SMILES for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)

INCHI for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)

Structure for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)

3D Structure for NP0219605 (27-benzyl-11,20,23,26,29-pentahydroxy-21-(hydroxymethyl)-9,24-bis[(4-hydroxyphenyl)methyl]-18-isopropyl-1,7,10,16,19,22,25,28-octaazatetracyclo[28.3.0.0³,⁷.0¹²,¹⁶]tritriaconta-10,19,22,25,28-pentaene-2,8,17-trione)