NP-MRD: Showing NP-Card for (3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one (NP0307841)

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Record Information

Version

2.0

Created at

2022-09-11 01:15:18 UTC

Updated at

2022-09-11 01:15:18 UTC

NP-MRD ID

NP0307841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

Description

Dianthin H belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one is found in Dianthus superbus. Based on a literature review very few articles have been published on Dianthin H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203152D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112203152D          

 44 46  0  0  1  0            999 V2000
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    8.1775   -0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3904   -0.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297    0.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5180    1.3698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0818    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    1.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051    0.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    2.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444    1.2869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6082    1.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9966    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7837    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    0.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953    1.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -0.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6424   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1879   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -3.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124   -2.9699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4486   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965   -5.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1081   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836   -5.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -5.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253   -2.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6615   -2.9147    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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  2  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0307841

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H46N6O7/c1-6-18(4)25-30(43)33-21(15-20-11-8-7-9-12-20)27(40)32-16-23(39)37-14-10-13-22(37)28(41)34-24(17(2)3)29(42)36-26(19(5)38)31(44)35-25/h7-9,11-12,17-19,21-22,24-26,38H,6,10,13-16H2,1-5H3,(H,32,40)(H,33,43)(H,34,41)(H,35,44)(H,36,42)/t18-,19+,21-,22-,24-,25-,26-/m0/s1

> <INCHI_KEY>
BIAZNRXHSJRPQY-IQOHNXNXSA-N

> <FORMULA>
C31H46N6O7

> <MOLECULAR_WEIGHT>
614.744

> <EXACT_MASS>
614.342797845

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.2660185157691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,20aS)-12-benzyl-9-[(2S)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3-(propan-2-yl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

> <JCHEM_LOGP>
-2.6322396269489747

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-6.92470667720941

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.272555578027688

> <JCHEM_PKA_STRONGEST_BASIC>
14.929574912528645

> <JCHEM_POLAR_SURFACE_AREA>
203.48999999999998

> <JCHEM_REFRACTIVITY>
162.76179999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,20aS)-12-benzyl-9-[(2S)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3-isopropyl-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      19.882  -1.313   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.343  -1.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.618  -2.723   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.432  -4.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.079  -2.775   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      15.265  -1.468   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      15.990  -0.109   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.529  -0.057   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.175   1.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.900   2.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.086   3.864   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.439   2.608   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      13.636   1.147   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.822   2.454   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.547   3.812   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.283   2.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.469   3.709   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.194   5.068   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.930   3.658   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.558   1.044   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.019   0.992   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.205   2.299   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.294  -0.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.799  -0.737   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.690  -2.273   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.904  -2.803   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.108  -1.674   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.383  -3.033   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.844  -3.084   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.197  -4.340   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.737  -4.288   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.551  -5.595   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.826  -6.954   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.090  -5.544   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.904  -6.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.179  -8.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.993  -9.517   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.268 -10.876   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.729 -10.927   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.915  -9.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.640  -8.261   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      13.815  -4.185   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      15.354  -4.134   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.168  -5.441   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   34   43                                                       
CONECT   43   42    5   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

C₃₁H₄₆N₆O₇

Average Mass

614.7440 Da

Monoisotopic Mass

614.34280 Da

IUPAC Name

(3S,6S,9S,12S,20aS)-12-benzyl-9-[(2S)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3-(propan-2-yl)-3H,6H,9H,12H,15H,16H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

Traditional Name

(3S,6S,9S,12S,20aS)-12-benzyl-9-[(2S)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1R)-1-hydroxyethyl]-3-isopropyl-3H,6H,9H,12H,15H,18H,19H,20H,20aH-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H46N6O7/c1-6-18(4)25-30(43)33-21(15-20-11-8-7-9-12-20)27(40)32-16-23(39)37-14-10-13-22(37)28(41)34-24(17(2)3)29(42)36-26(19(5)38)31(44)35-25/h7-9,11-12,17-19,21-22,24-26,38H,6,10,13-16H2,1-5H3,(H,32,40)(H,33,43)(H,34,41)(H,35,44)(H,36,42)/t18-,19+,21-,22-,24-,25-,26-/m0/s1

InChI Key

BIAZNRXHSJRPQY-IQOHNXNXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dianthus superbus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.6	ChemAxon
pKa (Strongest Acidic)	-8.3	ChemAxon
pKa (Strongest Basic)	14.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.76 m³·mol⁻¹	ChemAxon
Polarizability	66.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

28493305

KEGG Compound ID

Not Available

BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

57328763

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one (NP0307841)

MOL for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D MOL for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D SDF for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D-SDF for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

PDB for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D PDB for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

SMILES for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

INCHI for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

Structure for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)

3D Structure for NP0307841 ((3s,6s,9s,12s,20as)-12-benzyl-9-[(2s)-butan-2-yl]-1,4,7,10,13-pentahydroxy-6-[(1r)-1-hydroxyethyl]-3-isopropyl-3h,6h,9h,12h,15h,18h,19h,20h,20ah-pyrrolo[1,2-a]1,4,7,10,13,16-hexaazacyclooctadecan-16-one)