NP-MRD: Showing NP-Card for (3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0267206)

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Record Information

Version

2.0

Created at

2022-09-08 11:54:34 UTC

Updated at

2022-09-08 11:54:34 UTC

NP-MRD ID

NP0267206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione

Description

(3S,6S,9S,15S,18S,21S,24R)-3-benzyl-15,21-bis[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,19,22-pentaene-2,14-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione is found in Prosuberites laughlini. Based on a literature review very few articles have been published on (3S,6S,9S,15S,18S,21S,24R)-3-benzyl-15,21-bis[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]Heptacosa-4,7,16,19,22-pentaene-2,14-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213542D          

 55 58  0  0  1  0            999 V2000
    0.6119    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.8368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7895    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.4051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9855    1.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    0.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8761   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -1.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067    0.3837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5939   -0.0728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3329    0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7439    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    2.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6335    2.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731    3.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    2.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764    4.2304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3686    5.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1829    5.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    5.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2893    6.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8114    5.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5192    4.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    4.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    4.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    5.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    4.7972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5952    5.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    6.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    4.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    3.5399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4656    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    2.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.1850    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
  3  4  1  1  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 49 53  1  1  0  0  0
 53 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
   -6.6221   -1.9385    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -1.0327    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5522    0.6343   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1254    0.9056   -1.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.7958    0.1988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8851    2.6504   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    1.7419   -1.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0648    2.6001    0.7689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    3.2889    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206    3.5974    2.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425    3.9720    0.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4763    5.4164    0.4798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7434    6.2295    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    5.6120   -0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    5.1745   -1.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    3.3589   -0.3722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    3.0472   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203    2.3995   -2.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    3.2079   -0.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1085    3.5996    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540    3.5986    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    2.6935   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    2.0677   -0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2229    0.4900    3.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6382   -4.2609   -2.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801   -3.2471   -3.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -4.7533   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -2.7457   -2.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -3.2843   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0007   -3.1289   -1.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529   -4.0181   -0.2921 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9130    3.0611    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9088    5.9100    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    7.1808   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456    6.4752    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6599    6.7086   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082213542D          

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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 49 53  1  1  0  0  0
 53 54  1  0  0  0  0
  5 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0267206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](CO)N=C1O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)43-29(22-48)35(50)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)34(49)42-28(21-26-14-10-9-11-15-26)39(54)46-18-12-17-31(46)37(52)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,49)(H,43,53)(H,44,52)(H,45,50)/t24-,25-,27-,28-,29-,30-,31+,32-,33-/m0/s1

> <INCHI_KEY>
ZJAXEZILCFJWHJ-KQNVRMIJSA-N

> <FORMULA>
C40H61N7O8

> <MOLECULAR_WEIGHT>
767.969

> <EXACT_MASS>
767.458161952

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.56220687915847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,18S,21S,24R)-3-benzyl-15,21-bis[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaene-2,14-dione

> <JCHEM_LOGP>
5.089195106922101

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.664889671994105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.170078896842795

> <JCHEM_PKA_STRONGEST_BASIC>
1.8236989703873592

> <JCHEM_POLAR_SURFACE_AREA>
223.79999999999998

> <JCHEM_REFRACTIVITY>
206.098

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,18S,21S,24R)-3-benzyl-15,21-bis[(2S)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosa-4,7,16,19,22-pentaene-2,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.142   3.495   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.503   1.998   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.980   1.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.340   0.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.096   2.623   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.573   2.187   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.706   0.652   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.445  -0.230   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.102   0.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.235  -1.533   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.973  -2.416   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.364   0.884   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.647   0.032   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.550  -1.505   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.026   0.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.309  -0.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.688   0.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.212  -1.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.833  -2.358   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      11.123   2.253   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.589   2.725   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.730   1.691   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.913   4.230   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.249   4.996   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.933   6.504   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.016   6.892   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.772   5.264   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      12.317   6.704   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.686   7.410   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.343   7.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.888   9.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.408   9.585   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.953  11.025   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.473  11.273   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.448  10.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.902   8.640   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.383   8.392   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       9.823   7.649   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       9.037   8.973   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.791  10.316   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.497   8.955   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.711  10.279   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.465  11.622   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.679  12.946   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.005  11.640   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       6.743   7.612   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.218   7.823   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.638   9.250   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.272   6.608   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.736   6.497   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.366   5.002   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.525   4.598   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       4.852   5.181   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       3.735   4.120   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.196   4.079   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   30   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   49   54                                                  
CONECT   54   53    5   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₁N₇O₈

Average Mass

767.9690 Da

Monoisotopic Mass

767.45816 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](CO)N=C1O)[C@@H](C)CC

InChI Identifier

InChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)43-29(22-48)35(50)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)34(49)42-28(21-26-14-10-9-11-15-26)39(54)46-18-12-17-31(46)37(52)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,49)(H,43,53)(H,44,52)(H,45,50)/t24-,25-,27-,28-,29-,30-,31+,32-,33-/m0/s1

InChI Key

ZJAXEZILCFJWHJ-KQNVRMIJSA-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

Species Name	Source	Reference
Prosuberites laughlini	LOTUS Database	35616633

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
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	5.09	ChemAxon
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	1.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	223.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	206.1 m³·mol⁻¹	ChemAxon
Polarizability	81.56 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

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

163075190

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione (NP0267206)

MOL for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D MOL for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D SDF for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D-SDF for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

PDB for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D PDB for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

SMILES for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

INCHI for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

Structure for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)

3D Structure for NP0267206 ((3s,6s,9s,15s,18s,21s,24r)-3-benzyl-15,21-bis[(2s)-butan-2-yl]-5,8,17,20,23-pentahydroxy-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,19,22-pentaene-2,14-dione)