NP-MRD: Showing NP-Card for Ile-alpha-epi-thermoactinoamide A (NP0332476)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2024-02-07 20:06:35 UTC

Updated at

2024-04-19 10:09:13 UTC

NP-MRD ID

NP0332476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ile-alpha-epi-thermoactinoamide A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02072420062D          

 51 52  0  0  1  0            999 V2000
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  2  0  0  0  0
  9 24  2  0  0  0  0
 25  2  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 18 48  1  0  0  0  0
 48 49  2  0  0  0  0
 41 50  2  0  0  0  0
 30 51  2  0  0  0  0
M  END


  Mrv2104 02072420062D          

 51 52  0  0  1  0            999 V2000
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  2  0  0  0  0
  9 24  2  0  0  0  0
 25  2  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 18 48  1  0  0  0  0
 48 49  2  0  0  0  0
 41 50  2  0  0  0  0
 30 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332476

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31-,32-/m0/s1

> <INCHI_KEY>
UIQRJAVAEKADLA-DRUVCRPASA-N

> <FORMULA>
C38H62N6O7

> <MOLECULAR_WEIGHT>
714.949

> <EXACT_MASS>
714.46799836

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
78.52408883087273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_LOGP>
4.115536638666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.591597773675762

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.458854899907474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9794654535773297

> <JCHEM_POLAR_SURFACE_AREA>
194.82999999999998

> <JCHEM_REFRACTIVITY>
193.99730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-6,9,12-tris(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-FEB-24         0                                  
HETATM    1  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      14.670  13.090   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      14.670  16.170   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      12.003  17.710   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      17.338  16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      12.003  11.550   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.336  13.090   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       9.336  16.170   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   48                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16                                                            
CONECT   24    9                                                            
CONECT   25    2   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   51                                                  
CONECT   31   30   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   33                                                       
CONECT   40   31   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42   48                                                       
CONECT   48   47   18   49                                                  
CONECT   49   48                                                            
CONECT   50   41                                                            
CONECT   51   30                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂N₆O₇

Average Mass

714.9490 Da

Monoisotopic Mass

714.46800 Da

IUPAC Name

(3S,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

(3S,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-15-isopropyl-6,9,12-tris(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H62N6O7/c1-11-24(10)32-38(51)42-30(19-25-12-14-26(45)15-13-25)36(49)43-31(23(8)9)37(50)41-28(17-21(4)5)34(47)39-27(16-20(2)3)33(46)40-29(18-22(6)7)35(48)44-32/h12-15,20-24,27-32,45H,11,16-19H2,1-10H3,(H,39,47)(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,44,48)/t24-,27+,28-,29-,30+,31-,32-/m0/s1

InChI Key

UIQRJAVAEKADLA-DRUVCRPASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 176 MHz, CD3OD, experimental)	Not Available	Department of Pharmacy - University of Naples Federico II Italy	Roberta Teta	2024-02-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175.985715625 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 699.816436432 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	4.12	ChemAxon
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	194 m³·mol⁻¹	ChemAxon
Polarizability	78.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Ile-alpha-epi-thermoactinoamide A (NP0332476)

MOL for NP0332476 (Ile-alpha-epi-thermoactinoamide A)

3D MOL for NP0332476 (Ile-alpha-epi-thermoactinoamide A)

3D SDF for NP0332476 (Ile-alpha-epi-thermoactinoamide A)

3D-SDF for NP0332476 (Ile-alpha-epi-thermoactinoamide A)

PDB for NP0332476 (Ile-alpha-epi-thermoactinoamide A)

3D PDB for NP0332476 (Ile-alpha-epi-thermoactinoamide A)

SMILES for NP0332476 (Ile-alpha-epi-thermoactinoamide A)

INCHI for NP0332476 (Ile-alpha-epi-thermoactinoamide A)

Structure for NP0332476 (Ile-alpha-epi-thermoactinoamide A)

3D Structure for NP0332476 (Ile-alpha-epi-thermoactinoamide A)