NP-MRD: Showing NP-Card for 1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone (NP0214487)

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Record Information

Version

1.0

Created at

2022-09-05 13:47:49 UTC

Updated at

2022-09-05 13:47:49 UTC

NP-MRD ID

NP0214487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone

Description

1,13-Dihydroxy-15-(1-hydroxycyclopropyl)-8-methyl-3,6,9,12-tetrakis(propan-2-yl)-3H,4H,6H,7H,8H,9H,10H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone 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. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on 1,13-dihydroxy-15-(1-hydroxycyclopropyl)-8-methyl-3,6,9,12-tetrakis(propan-2-yl)-3H,4H,6H,7H,8H,9H,10H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215472D          

 44 46  0  0  0  0            999 V2000
    1.8123    2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 19 71  1  0
M  END


  Mrv1652309052215472D          

 44 46  0  0  0  0            999 V2000
    1.8123    2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8839    1.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    0.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -1.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -0.7476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4447   -1.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375   -2.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485   -3.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -2.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -2.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -3.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   -3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -2.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1229   -2.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -2.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6992   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7708   -1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513   -0.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514    0.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797    0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557    0.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841    2.2307    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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 20 15  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  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  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0214487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(N=C(O)C2CCCN2C(=O)C(N=C1O)C1(O)CC1)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50N4O9/c1-15(2)20-29(40)44-23(18(7)8)27(38)34(9)21(16(3)4)30(41)43-22(17(5)6)26(37)33-24(31(42)12-13-31)28(39)35-14-10-11-19(35)25(36)32-20/h15-24,42H,10-14H2,1-9H3,(H,32,36)(H,33,37)

> <INCHI_KEY>
JCPCKJXCAPNLKN-UHFFFAOYSA-N

> <FORMULA>
C31H50N4O9

> <MOLECULAR_WEIGHT>
622.76

> <EXACT_MASS>
622.357779206

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
64.8190803548687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,13-dihydroxy-15-(1-hydroxycyclopropyl)-8-methyl-3,6,9,12-tetrakis(propan-2-yl)-3H,4H,6H,7H,8H,9H,10H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone

> <JCHEM_LOGP>
2.888091856334095

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.536241570382025

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.528055006286512

> <JCHEM_PKA_STRONGEST_BASIC>
2.172508575679162

> <JCHEM_POLAR_SURFACE_AREA>
178.63

> <JCHEM_REFRACTIVITY>
158.14090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone

> <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       3.383   5.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.681   4.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.143   3.932   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.517   2.716   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.814   1.346   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.276   1.268   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.441   2.562   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.574  -0.102   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.914  -0.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.998  -2.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.305  -2.176   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.410  -1.396   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.708  -2.766   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.830  -2.843   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.544  -4.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.842  -5.430   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.630  -4.977   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.069  -6.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.651  -6.958   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       3.082  -3.982   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.918  -5.276   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.216  -6.646   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.456  -5.199   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.292  -6.492   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.830  -6.415   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.590  -7.863   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.158  -3.828   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.696  -3.751   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.532  -5.044   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.398  -2.380   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.936  -2.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.639  -0.932   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.772  -3.596   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.562  -1.087   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.024  -1.164   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.265   0.284   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.803   0.361   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.429   1.577   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.131   2.948   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.295   4.241   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.669   3.025   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.891   1.500   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.055   2.793   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.757   4.164   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   16                                                       
CONECT   20   15   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43                                                       
CONECT   43   42    4   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀N₄O₉

Average Mass

622.7600 Da

Monoisotopic Mass

622.35778 Da

IUPAC Name

1,13-dihydroxy-15-(1-hydroxycyclopropyl)-8-methyl-3,6,9,12-tetrakis(propan-2-yl)-3H,4H,6H,7H,8H,9H,10H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone

Traditional Name

1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(N=C(O)C2CCCN2C(=O)C(N=C1O)C1(O)CC1)C(C)C)C(C)C

InChI Identifier

InChI=1S/C31H50N4O9/c1-15(2)20-29(40)44-23(18(7)8)27(38)34(9)21(16(3)4)30(41)43-22(17(5)6)26(37)33-24(31(42)12-13-31)28(39)35-14-10-11-19(35)25(36)32-20/h15-24,42H,10-14H2,1-9H3,(H,32,36)(H,33,37)

InChI Key

JCPCKJXCAPNLKN-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 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 lactam
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrrolidine
Secondary carboxylic acid amide
Lactone
Lactam
Cyclopropanol
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.89	ChemAxon
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	2.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	178.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.14 m³·mol⁻¹	ChemAxon
Polarizability	64.82 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

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

162816234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
LOTUS database [Link]

Showing NP-Card for 1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone (NP0214487)

MOL for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)

3D MOL for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)

3D SDF for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)

3D-SDF for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)

PDB for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)

3D PDB for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)

SMILES for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)

INCHI for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)

Structure for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)

3D Structure for NP0214487 (1,13-dihydroxy-15-(1-hydroxycyclopropyl)-3,6,9,12-tetraisopropyl-8-methyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[2,1-l]1,7-dioxa-4,10,13,16-tetraazacyclooctadecane-4,7,10,16-tetrone)