NP-MRD: Showing NP-Card for Arthrichitin F (NP0350663)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-01-27 16:09:10 UTC

Updated at

2025-07-30 21:11:57 UTC

NP-MRD ID

NP0350663

Natural Product DOI

https://doi.org/10.57994/3642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arthrichitin F

Description

Based on a literature review very few articles have been published on Arthrichitin F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04262316172D          

 52 54  0  0  1  0            999 V2000
    0.0010    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2971    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    3.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0121    4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    4.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    3.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6617    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    5.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    5.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    7.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    7.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    5.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    4.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    3.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    3.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    1.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4624    0.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2874    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    2.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4245    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    2.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
  9 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  2  0  0  0  0
  5 23  1  1  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
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
  3 30  2  0  0  0  0
 31  2  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 20 51  1  0  0  0  0
 47 52  2  0  0  0  0
M  END


  Mrv2104 04262316172D          

 52 54  0  0  1  0            999 V2000
    0.0010    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2971    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    3.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    3.6027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0121    4.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    4.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    3.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6617    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    5.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    5.9555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    7.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947    7.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    6.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    5.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4865    4.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194    3.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    4.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    3.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    2.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749    2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    1.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4624    0.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2874    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7624   -0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4124   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    0.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751   -1.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    2.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    2.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4245    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493    1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    2.8712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8059    2.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
  9 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  2  0  0  0  0
  5 23  1  1  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
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
  3 30  2  0  0  0  0
 31  2  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 20 51  1  0  0  0  0
 47 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC[C@@H](COC(C)=O)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)[C@H]1C)C(=O)C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C37H52N4O11/c1-5-7-8-9-10-11-14-24(21-51-23(4)43)33-22(3)34(46)39-28(17-18-30(44)50-6-2)35(47)41-31(36(48)40-29(20-42)37(49)52-33)32(45)26-19-38-27-16-13-12-15-25(26)27/h12-13,15-16,19,22,24,28-29,31,33,38,42H,5-11,14,17-18,20-21H2,1-4H3,(H,39,46)(H,40,48)(H,41,47)/t22-,24-,28?,29-,31?,33+/m0/s1

> <INCHI_KEY>
LVAHEBYNUDYNFN-NDGKYWRRSA-N

> <FORMULA>
C37H52N4O11

> <MOLECULAR_WEIGHT>
728.84

> <EXACT_MASS>
728.36325851

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.50746671470525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 3-[(3S,6S,9R,12S,13S)-13-[(2S)-1-(acetyloxy)decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoate

> <JCHEM_LOGP>
2.637569978666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.663853816823288

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.07901518340712

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1037558746960778

> <JCHEM_POLAR_SURFACE_AREA>
219.28999999999996

> <JCHEM_REFRACTIVITY>
186.86420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-[(3S,6S,9R,12S,13S)-13-[(2S)-1-(acetyloxy)decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-23         0                                  
HETATM    1  C   UNK     0       0.002   5.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.967   4.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.421   4.741   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.388   6.281   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.913   6.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.023   8.127   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.562   8.093   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.303   6.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.102   8.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.361   9.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.833   9.604   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.546  11.117   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.896  11.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.249  13.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.723  13.801   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.845  12.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.492  11.247   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.018  10.803   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.641   8.026   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.843   6.710   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.263   7.305   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.689   9.492   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.830   7.963   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.360   7.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.973   6.376   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.503   6.201   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.117   4.789   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.647   4.614   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.057   5.138   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.687   3.863   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.093   2.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.863   1.459   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.403   1.459   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.173   0.126   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.713   0.126   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.483  -1.208   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.023  -1.208   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.793  -2.542   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.333  -2.542   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.103  -3.875   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.093   0.126   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.863  -1.208   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.093  -2.542   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.863  -3.875   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.447  -2.542   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.446   2.760   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.245   4.076   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.785   4.043   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.526   2.693   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.065   2.659   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       4.584   5.359   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0       1.504   5.426   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10   13                                                  
CONECT   19    9                                                            
CONECT   20    8   21   51                                                  
CONECT   21   20                                                            
CONECT   22    6                                                            
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   25                                                            
CONECT   30    3                                                            
CONECT   31    2   32   46                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   32   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   31   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   20                                                       
CONECT   52   47                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₂N₄O₁₁

Average Mass

728.8400 Da

Monoisotopic Mass

728.36326 Da

IUPAC Name

ethyl 3-[(3S,6S,9R,12S,13S)-13-[(2S)-1-(acetyloxy)decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoate

Traditional Name

ethyl 3-[(3S,6S,9R,12S,13S)-13-[(2S)-1-(acetyloxy)decan-2-yl]-3-(hydroxymethyl)-6-(1H-indole-3-carbonyl)-12-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-9-yl]propanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC[C@@H](COC(C)=O)[C@@H]1OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)[C@H]1C)C(=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C37H52N4O11/c1-5-7-8-9-10-11-14-24(21-51-23(4)43)33-22(3)34(46)39-28(17-18-30(44)50-6-2)35(47)41-31(36(48)40-29(20-42)37(49)52-33)32(45)26-19-38-27-16-13-12-15-25(26)27/h12-13,15-16,19,22,24,28-29,31,33,38,42H,5-11,14,17-18,20-21H2,1-4H3,(H,39,46)(H,40,48)(H,41,47)/t22-,24-,28?,29-,31?,33+/m0/s1

InChI Key

LVAHEBYNUDYNFN-NDGKYWRRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 401 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 100 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 401 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 399 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 100 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C2D6OS, experimental)	maihieu@snu.ac.kr	Seoul National University	Van-Hieu, MAI	2025-01-05	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talaromyces gwangjuensis		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.64	ChemAxon
pKa (Strongest Acidic)	10.08	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	219.29 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	186.86 m³·mol⁻¹	ChemAxon
Polarizability	78.51 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Arthrichitin F (NP0350663)

MOL for NP0350663 (Arthrichitin F)

3D MOL for NP0350663 (Arthrichitin F)

3D SDF for NP0350663 (Arthrichitin F)

3D-SDF for NP0350663 (Arthrichitin F)

PDB for NP0350663 (Arthrichitin F)

3D PDB for NP0350663 (Arthrichitin F)

SMILES for NP0350663 (Arthrichitin F)

INCHI for NP0350663 (Arthrichitin F)

Structure for NP0350663 (Arthrichitin F)

3D Structure for NP0350663 (Arthrichitin F)