NP-MRD: Showing NP-Card for (2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid (NP0190978)

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Record Information

Version

2.0

Created at

2022-09-04 07:45:55 UTC

Updated at

2022-09-04 07:45:55 UTC

NP-MRD ID

NP0190978

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid

Description

(2R)-3-[(3S,6S,9S,16S,21aS)-1,10-dihydroxy-5,8,9-trimethyl-4,7,14,17-tetraoxo-3,6-bis(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid 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 (2R)-3-[(3S,6S,9S,16S,21aS)-1,10-dihydroxy-5,8,9-trimethyl-4,7,14,17-tetraoxo-3,6-bis(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209452D          

 43 44  0  0  1  0            999 V2000
    3.2203   -1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0262   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042209452D          

 43 44  0  0  1  0            999 V2000
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    1.8634   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.0218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3461   -0.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5103    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.9441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6857    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.9182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3194    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    3.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    4.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    3.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.2731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3506    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.0418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3186   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.3773    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
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  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  6  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  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190978

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](C[C@@H](C)C(O)=O)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H47N5O9/c1-15(2)22-27(39)33(8)23(16(3)4)28(40)32(7)18(6)24(36)30-12-11-21(35)43-20(14-17(5)29(41)42)26(38)34-13-9-10-19(34)25(37)31-22/h15-20,22-23H,9-14H2,1-8H3,(H,30,36)(H,31,37)(H,41,42)/t17-,18+,19+,20+,22+,23+/m1/s1

> <INCHI_KEY>
PQDFKLRXDHJLPB-FJEIJJERSA-N

> <FORMULA>
C29H47N5O9

> <MOLECULAR_WEIGHT>
609.721

> <EXACT_MASS>
609.337378113

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.367832438129426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(3S,6S,9S,16S,21aS)-1,10-dihydroxy-5,8,9-trimethyl-4,7,14,17-tetraoxo-3,6-bis(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid

> <JCHEM_LOGP>
0.23514194520842782

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9462533418988555

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8706977908187485

> <JCHEM_PKA_STRONGEST_BASIC>
5.3664736335433565

> <JCHEM_POLAR_SURFACE_AREA>
189.71

> <JCHEM_REFRACTIVITY>
153.92210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(3S,6S,9S,16S,21aS)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.011  -3.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.503  -3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.478  -4.519   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.021  -1.907   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.513  -1.594   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.916  -0.018   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.086   0.982   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.578   0.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.952   0.577   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.585   1.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.446   3.017   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.891   2.253   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.422   2.421   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.492   1.314   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.598   3.629   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.147   5.102   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.646   5.447   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.596   4.321   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.195   6.920   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.305   7.266   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.245   8.047   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.105   3.316   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.131   4.465   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.648   5.928   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.638   4.152   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.663   5.301   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      10.171   4.988   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      10.654   3.526   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.162   3.213   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.629   2.376   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.121   2.690   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.112   0.914   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.619   0.601   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.086  -0.235   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.569  -1.698   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.579   0.078   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.061  -1.384   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.097  -2.524   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.036  -2.534   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       6.554  -1.071   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.085  -2.538   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.046  -0.758   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.563   0.704   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   42                                                  
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   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    4   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Value	Source
(2R)-3-[(3S,6S,9S,16S,21AS)-1,10-dihydroxy-5,8,9-trimethyl-4,7,14,17-tetraoxo-3,6-bis(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21ah-pyrrolo[1,2-D]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoate	Generator

Chemical Formula

C₂₉H₄₇N₅O₉

Average Mass

609.7210 Da

Monoisotopic Mass

609.33738 Da

IUPAC Name

Traditional Name

(2R)-3-[(3S,6S,9S,16S,21aS)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](C[C@@H](C)C(O)=O)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C29H47N5O9/c1-15(2)22-27(39)33(8)23(16(3)4)28(40)32(7)18(6)24(36)30-12-11-21(35)43-20(14-17(5)29(41)42)26(38)34-13-9-10-19(34)25(37)31-22/h15-20,22-23H,9-14H2,1-8H3,(H,30,36)(H,31,37)(H,41,42)/t17-,18+,19+,20+,22+,23+/m1/s1

InChI Key

PQDFKLRXDHJLPB-FJEIJJERSA-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
Macrolactam
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Cyclic carboximidic acid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
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	0.24	ChemAxon
pKa (Strongest Acidic)	2.87	ChemAxon
pKa (Strongest Basic)	5.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	189.71 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.92 m³·mol⁻¹	ChemAxon
Polarizability	62.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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Phenol Explorer Compound ID

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PubChem Compound

163046593

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References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid (NP0190978)

MOL for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)

3D MOL for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)

3D SDF for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)

3D-SDF for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)

PDB for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)

3D PDB for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)

SMILES for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)

INCHI for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)

Structure for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)

3D Structure for NP0190978 ((2r)-3-[(3s,6s,9s,16s,21as)-1,10-dihydroxy-3,6-diisopropyl-5,8,9-trimethyl-4,7,14,17-tetraoxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecan-16-yl]-2-methylpropanoic acid)