NP-MRD: Showing NP-Card for 22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate (NP0160653)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 18:39:12 UTC

Updated at

2022-09-02 18:39:12 UTC

NP-MRD ID

NP0160653

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate

Description

22-Chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-2-oxa-6,10λ⁴-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]Hexacosa-7(26),11,18-triene-3,10,13-trione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-2-oxa-6,10λ⁴-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]Hexacosa-7(26),11,18-triene-3,10,13-trione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022220392D          

 60 65  0  0  0  0            999 V2000
    0.0107   -3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -2.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -1.2457    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5387   -0.8994    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    3.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    4.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    3.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    4.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870   -1.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6059   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1066   -2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -3.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1079   -3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9722   -4.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709   -3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534   -4.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   -2.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120   -2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -2.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -4.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -3.7571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -1.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -1.2354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  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  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  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
 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
 33 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 51 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  6 55  1  0  0  0  0
 44 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 30 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END


  Mrv1652309022220392D          

 60 65  0  0  0  0            999 V2000
    0.0107   -3.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -2.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -1.2457    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5387   -0.8994    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9371   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123    3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754    3.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245    4.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    3.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    3.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    4.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701    2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8696    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870   -1.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6059   -1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1066   -2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   -3.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1079   -3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9722   -4.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709   -3.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534   -4.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   -2.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120   -2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -2.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007   -4.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -3.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -4.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -3.7571    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -2.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -1.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8186   -1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232   -1.2354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  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  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  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
 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
 33 42  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
 51 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  6 55  1  0  0  0  0
 44 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 30 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
NP0160653

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1[S+]([O-])C2=CC(=O)C(C)(OC3CCC(C(C)O3)N(C)C)C(O)CCC(C)=CC3C(CC(OC(=O)C4CSC(=N4)C1(C)N2)C(C)(Cl)C3C)OC1CCC(C(C)O1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H69ClN4O10S2/c1-23-13-16-32(49)43(7,58-37-18-15-30(48(10)11)26(4)55-37)33(50)21-35-46-42(6,40(53-12)60(35)52)39-45-28(22-59-39)38(51)57-34-20-31(27(19-23)24(2)41(34,5)44)56-36-17-14-29(47(8)9)25(3)54-36/h19,21,24-32,34,36-37,40,46,49H,13-18,20,22H2,1-12H3

> <INCHI_KEY>
LCXAZCVSKYUTII-UHFFFAOYSA-N

> <FORMULA>
C43H69ClN4O10S2

> <MOLECULAR_WEIGHT>
901.61

> <EXACT_MASS>
900.4143645

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
96.36976184940545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1^{4,7}.1^{8,11}]hexacosa-7(26),11,18-trien-10-ium-10-olate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
5.138806201666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.701518242783195

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.802838036126875

> <JCHEM_PKA_STRONGEST_BASIC>
9.340480229597203

> <JCHEM_POLAR_SURFACE_AREA>
157.69000000000003

> <JCHEM_REFRACTIVITY>
234.3246

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1^{4,7}.1^{8,11}]hexacosa-7(26),11,18-trien-10-ium-10-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.020  -6.444   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.390  -4.959   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.690  -3.862   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.392  -2.325   0.000  0.00  0.00           S+1
HETATM    5  O   UNK     0      -1.006  -1.679   0.000  0.00  0.00           O-1
HETATM    6  C   UNK     0       1.749  -1.561   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.148  -0.022   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.927   1.360   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.747   2.349   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.152   2.367   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.781   3.068   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.247   3.904   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.964   4.755   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.585   4.069   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.301   4.919   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.396   6.456   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.887   7.307   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.792   8.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.266   6.621   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.775   7.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.870   8.680   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.059   6.292   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.636   2.907   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.358   4.421   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.216   2.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.736   2.455   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.035   1.494   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.137   2.570   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.957   0.185   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.117  -1.416   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.075  -2.684   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.602  -2.487   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.537  -3.711   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.064  -3.514   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.999  -4.738   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.406  -6.159   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      17.341  -7.383   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      18.868  -7.185   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.748  -8.804   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.879  -6.356   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.286  -7.778   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.944  -5.132   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.470  -4.156   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.916  -4.396   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.753  -5.516   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.329  -6.281   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.841  -7.733   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.710  -6.585   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.568  -7.697   0.000  0.00  0.00           C+0
HETATM   50  S   UNK     0       3.168  -7.013   0.000  0.00  0.00           S+0
HETATM   51  C   UNK     0       3.308  -5.434   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.875  -5.236   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       2.253  -4.140   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.472  -5.468   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0       2.851  -2.674   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       8.995  -3.135   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.940  -4.257   0.000  0.00  0.00           C+0
HETATM   58 Cl   UNK     0       7.697  -2.306   0.000  0.00  0.00          Cl+0
HETATM   59  C   UNK     0       9.575  -1.690   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.604  -0.495   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   55                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   23                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13                                                       
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   59                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33                                                       
CONECT   43   31   44                                                       
CONECT   44   43   45   56                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51   48                                                       
CONECT   53   51    3   54   55                                             
CONECT   54   53                                                            
CONECT   55   53    6                                                       
CONECT   56   44   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56   30   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₉ClN₄O₁₀S₂

Average Mass

901.6100 Da

Monoisotopic Mass

900.41436 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1[S+]([O-])C2=CC(=O)C(C)(OC3CCC(C(C)O3)N(C)C)C(O)CCC(C)=CC3C(CC(OC(=O)C4CSC(=N4)C1(C)N2)C(C)(Cl)C3C)OC1CCC(C(C)O1)N(C)C

InChI Identifier

InChI=1S/C43H69ClN4O10S2/c1-23-13-16-32(49)43(7,58-37-18-15-30(48(10)11)26(4)55-37)33(50)21-35-46-42(6,40(53-12)60(35)52)39-45-28(22-59-39)38(51)57-34-20-31(27(19-23)24(2)41(34,5)44)56-36-17-14-29(47(8)9)25(3)54-36/h19,21,24-32,34,36-37,40,46,49H,13-18,20,22H2,1-12H3

InChI Key

LCXAZCVSKYUTII-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Alpha-amino acid ester
Alpha-amino acid or derivatives
Oxane
Imidothiolactone
Thiazolidine
Meta-thiazoline
Monothioacetal
Vinylogous amide
Lactone
Ketone
Cyclic ketone
Ketene acetal or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Amino acid or derivatives
Tertiary amine
Sulfoxide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Aldehyde
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Alkyl halide
Organic nitrogen compound
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Amine
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	3.64	ALOGPS
logS	-3.7	ALOGPS

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

139586369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate (NP0160653)

MOL for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)

3D MOL for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)

3D SDF for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)

3D-SDF for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)

PDB for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)

3D PDB for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)

SMILES for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)

INCHI for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)

Structure for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)

3D Structure for NP0160653 (22-chloro-14,24-bis({[5-(dimethylamino)-6-methyloxan-2-yl]oxy})-15-hydroxy-9-methoxy-8,14,18,21,22-pentamethyl-3,13-dioxo-2-oxa-6,10-dithia-25,26-diazatetracyclo[18.2.2.1⁴,⁷.1⁸,¹¹]hexacosa-7(26),11,18-trien-10-ium-10-olate)