NP-MRD: Showing NP-Card for 4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol (NP0197791)

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Record Information

Version

2.0

Created at

2022-09-04 16:07:06 UTC

Updated at

2022-09-04 16:07:06 UTC

NP-MRD ID

NP0197791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol

Description

4,7-Dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]Tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. 4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol is found in Nostoc spongiaeforme. 4,7-Dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]Tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523562D          

 33 36  0  0  0  0            999 V2000
    0.6003   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.5323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -0.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -1.2846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    0.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    2.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    3.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    3.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    4.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    2.6447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    2.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.0906    0.0000 N   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
  5  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 17 21  2  0  0  0  0
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  5 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 12 33  2  0  0  0  0
  9 33  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.7965   -2.0932    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566   -1.6243    1.1098 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.1368    1.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    0.8689    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    0.6069   -0.5450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5555    1.4254   -1.7627 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    2.8479   -1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5182   -2.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    3.5385   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0486    4.8176   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726    5.0355    1.1160 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8272    3.5098    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    2.9221    0.0764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    2.7642    1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    2.7586    0.9898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3757    1.9480   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    2.4731   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    0.5432   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -0.0299    0.6981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -1.3122    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -1.5536   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -0.4487   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.2414   -2.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495   -2.1666    1.3008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1293   -2.3494    2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1761   -3.4603    0.6766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -3.8709   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -5.1011   -0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -2.9265   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -3.2389   -1.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267   -1.7401   -2.2710 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -0.8106   -1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.6930   -0.3928 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920   -2.1259    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -1.3716   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6064   -3.0916   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    0.4932    1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    0.4423    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    1.9891    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    0.6324   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    0.8076    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.9807   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    5.5214   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    3.3079    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    1.7551    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    3.4106    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.1630   -3.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -0.0790   -2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    0.6036   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206   -1.6493    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496   -1.4507    3.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012   -2.4999    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897   -3.2235    3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006   -4.1252    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -4.2181   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6  7  1  0
  7  8  2  0
  7  9  1  0
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 16 17  2  0
 16 18  1  0
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 13  9  1  0
 19 18  1  0
 33 29  1  0
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  4 40  1  0
  5 41  1  1
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 10 43  1  0
 14 44  1  0
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 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  1
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 25 52  1  0
 25 53  1  0
 26 54  1  0
 30 55  1  0
M  END


  Mrv1533004231523562D          

 33 36  0  0  0  0            999 V2000
    0.6003   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935   -0.5323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -0.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127   -1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -1.2846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    0.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0134    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    1.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710    2.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    3.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353    3.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    4.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    2.6447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021    1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    2.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -0.0906    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 17 21  2  0  0  0  0
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 28 29  2  0  0  0  0
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 12 33  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0197791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCCC1NC(=O)C2=CSC(CNC(=O)C3=C(C)OC(=N3)C(C)NC(=O)C3=CSC1=N3)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)

> <INCHI_KEY>
DMFUPHMBLSJHNR-UHFFFAOYSA-N

> <FORMULA>
C20H22N6O4S3

> <MOLECULAR_WEIGHT>
506.61

> <EXACT_MASS>
506.086466734

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
51.12147571816772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.0214138963333332

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.924711844327573

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.349098139475908

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7841330542978663

> <JCHEM_POLAR_SURFACE_AREA>
139.11

> <JCHEM_REFRACTIVITY>
124.98049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       1.121  -2.534   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.108  -0.994   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       2.435  -0.213   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.423   1.327   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.750   2.108   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.090   1.349   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.102  -0.191   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.775  -0.972   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.442  -0.950   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930  -2.411   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       8.470  -2.398   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0       9.110  -0.928   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.437  -0.147   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.424   1.393   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.752   2.174   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.092   1.415   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.739   3.714   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      10.399   4.473   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.386   6.013   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.979   6.194   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.760   4.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.293   4.718   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.047   6.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.034   8.312   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.719   5.991   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.379   6.750   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.367   8.290   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.052   5.969   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.543   6.277   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0       2.784   4.937   0.000  0.00  0.00           S+0
HETATM   31  C   UNK     0       3.737   3.648   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.065   4.429   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       7.770  -0.169   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    5   32                                                  
CONECT   32   31   28                                                       
CONECT   33   12    9                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
4,7-Dimethyl-18-[2-(methylsulphanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1,.1,]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol	Generator
4,7-Dimethyl-18-[2-(methylsulphanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol	Generator

Chemical Formula

C₂₀H₂₂N₆O₄S₃

Average Mass

506.6100 Da

Monoisotopic Mass

506.08647 Da

IUPAC Name

4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

Traditional Name

4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

CAS Registry Number

Not Available

SMILES

CSCCC1NC(=O)C2=CSC(CNC(=O)C3=C(C)OC(=N3)C(C)NC(=O)C3=CSC1=N3)=N2

InChI Identifier

InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)

InChI Key

DMFUPHMBLSJHNR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nostoc spongiaeforme	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

Thiazoles

Alternative Parents

Substituents

Oxazole
Thiazole
Cyclic carboximidic acid
Heteroaromatic compound
Polyol
Thioether
Sulfenyl compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Dialkylthioether
Azacycle
Oxacycle
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a tenuecyclamide (CPD-10402 )

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	1.85	ALOGPS
logP	1.02	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	124.98 m³·mol⁻¹	ChemAxon
Polarizability	51.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol (NP0197791)

MOL for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D MOL for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D SDF for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D-SDF for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

PDB for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D PDB for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

SMILES for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

INCHI for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

Structure for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)

3D Structure for NP0197791 (4,7-dimethyl-18-[2-(methylsulfanyl)ethyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1⁵,⁸.1¹²,¹⁵]tetracosa-1(21),2,5(24),7,9,12(23),14,16,19(22)-nonaene-2,9,16-triol)