NP-MRD: Showing NP-Card for (3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0215294)

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Record Information

Version

2.0

Created at

2022-09-05 14:52:12 UTC

Updated at

2022-09-05 14:52:12 UTC

NP-MRD ID

NP0215294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

Description

Isariin C2 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on isariin C2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216522D          

 40 40  0  0  1  0            999 V2000
    3.6387    4.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767    4.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    3.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    2.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    2.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036   -0.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -1.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6499   -1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962   -2.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253   -0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1745   -2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4022   -3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2731   -4.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8388   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    0.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.8276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1462    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    2.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    2.2507    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
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 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  5 40  1  0  0  0  0
M  END

     RDKit          3D

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  2  3  1  0
  3  4  1  0
  4  5  1  0
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 37 88  1  0
 37 89  1  0
M  END


  Mrv1652309052216522D          

 40 40  0  0  1  0            999 V2000
    3.6387    4.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7954   -2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -2.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -2.8419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4022   -3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -4.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.2697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5418   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    0.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.8276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1462    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    2.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    2.2507    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  4  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  4  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  4  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  5 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](C(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H49N5O7/c1-9-10-11-19-13-21(34)29-14-22(35)32-23(16(4)5)27(38)31-20(12-15(2)3)26(37)30-18(8)25(36)33-24(17(6)7)28(39)40-19/h15-20,23-24H,9-14H2,1-8H3,(H,29,34)(H,30,37)(H,31,38)(H,32,35)(H,33,36)/t18-,19?,20+,23-,24-/m0/s1

> <INCHI_KEY>
MMGAMUCWYNLSNI-OUQCLNPOSA-N

> <FORMULA>
C28H49N5O7

> <MOLECULAR_WEIGHT>
567.728

> <EXACT_MASS>
567.363198938

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.01286253766214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12S)-19-butyl-5,8,11,14,17-pentahydroxy-6-methyl-9-(2-methylpropyl)-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_LOGP>
5.152356905618935

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.815813806707639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3532102110442596

> <JCHEM_PKA_STRONGEST_BASIC>
2.4244511582560633

> <JCHEM_POLAR_SURFACE_AREA>
189.24999999999997

> <JCHEM_REFRACTIVITY>
149.96430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12S)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.792   9.321   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.743   8.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.195   6.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.146   5.594   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.598   4.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.831   5.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.089   4.158   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.547   4.654   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       7.634   2.686   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.274   1.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.387  -0.131   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.853   0.008   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       8.033  -1.529   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.146  -2.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.680  -2.927   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.326  -4.325   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.567  -1.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.792  -4.185   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.952  -5.199   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       6.905  -5.444   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.371  -5.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.484  -6.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.130  -7.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.664  -8.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.243  -9.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.725  -3.907   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.612  -2.648   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       3.191  -3.768   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.545  -2.370   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.011  -2.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.432  -1.112   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.966  -1.251   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       2.786   0.286   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.673   1.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.140   1.684   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.493   3.082   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.252   0.425   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.027   2.943   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.868   3.957   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.914   4.201   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    5                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₉N₅O₇

Average Mass

567.7280 Da

Monoisotopic Mass

567.36320 Da

IUPAC Name

(3S,6S,9R,12S)-19-butyl-5,8,11,14,17-pentahydroxy-6-methyl-9-(2-methylpropyl)-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

Traditional Name

(3S,6S,9R,12S)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

CAS Registry Number

Not Available

SMILES

CCCCC1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](C(C)C)C(=O)O1

InChI Identifier

InChI=1S/C28H49N5O7/c1-9-10-11-19-13-21(34)29-14-22(35)32-23(16(4)5)27(38)31-20(12-15(2)3)26(37)30-18(8)25(36)33-24(17(6)7)28(39)40-19/h15-20,23-24H,9-14H2,1-8H3,(H,29,34)(H,30,37)(H,31,38)(H,32,35)(H,33,36)/t18-,19?,20+,23-,24-/m0/s1

InChI Key

MMGAMUCWYNLSNI-OUQCLNPOSA-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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	5.15	ChemAxon
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	2.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.25 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.96 m³·mol⁻¹	ChemAxon
Polarizability	61.01 Å³	ChemAxon
Number of Rings	1	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23283212

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44423131

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,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0215294)

MOL for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D MOL for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D SDF for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D-SDF for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

PDB for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D PDB for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

SMILES for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

INCHI for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

Structure for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D Structure for NP0215294 ((3s,6s,9r,12s)-19-butyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)