NP-MRD: Showing NP-Card for Leptosin bis(methylsulfanyl) derivative (NP0024024)

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Record Information

Version

2.0

Created at

2021-06-19 16:19:24 UTC

Updated at

2021-06-19 16:19:24 UTC

NP-MRD ID

NP0024024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leptosin bis(methylsulfanyl) derivative

Provided By

JEOL Database JEOL Logo

Description

Leptosin bis(methylsulfanyl) derivative is found in Leptosphaeria sp. Leptosin bis(methylsulfanyl) derivative was first documented in 2002 (Yamada, T., et al.). Based on a literature review very few articles have been published on (1R,4S,7S,8S,9S)-8-hydroxy-9-[(1S,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-trien-9-yl]-5,16-dimethyl-4,7-bis(methylsulfanyl)-4-(propan-2-yl)-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-10,12,14-triene-3,6-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118193D          

 96103  0  0  0  0            999 V2000
    5.7264   -0.1583    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.6168    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.3735   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4236    1.5668   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    2.6388   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    1.2631   -2.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.2391   -3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.1039   -2.9561 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8293   -1.0383   -2.7404 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8171   -0.8084   -3.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.7293   -2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -1.5732   -3.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.2524   -1.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -0.2158   -0.8538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7681    0.4342   -1.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.7851   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.7805   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    4.0912   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    4.3808   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    3.3625    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    2.0609   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    0.7571    0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3296    0.2895    1.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0252    1.3318    2.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.8294    3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.8154    4.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    3.2829    4.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.7588    3.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    1.7740    2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    1.1021    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    1.7860    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    0.1031    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5656   -1.2153    1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -1.8492    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9139   -3.3478    0.9525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1737   -3.3340    2.3372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -2.1069    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -4.0353   -0.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2503   -5.3765   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6377   -5.4745    1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3066   -3.8827    2.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -1.7788    2.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5787   -1.0841    2.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5258   -1.8598    1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.7425    0.9080 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2826    1.9047    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5314   -1.4520   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.2335   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0675    2.5538   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    4.8922   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    5.4049   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    3.6011    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.4784    3.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    3.2242    5.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8069    3.1052    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5597    2.6673    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0172   -5.3480    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -5.6210   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -6.2124    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -3.1892   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -4.4870   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -4.8672   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -5.8191    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -5.8468    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -5.9093    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -2.0817    6.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -2.1694    4.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -3.4377    4.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -0.9511    3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -2.7062    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.0634    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    2.5819    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
  8 11  1  0  0  0  0
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M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
    5.7264   -0.1583    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.6168    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.3735   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4236    1.5668   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    2.6388   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    1.2631   -2.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.2391   -3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.1039   -2.9561 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8293   -1.0383   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171   -0.8084   -3.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.7293   -2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -1.5732   -3.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.2524   -1.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -0.2158   -0.8538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7681    0.4342   -1.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.7851   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.7805   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6700   -3.3129    2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -3.8827    2.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192118193D          

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 15 64  1  0  0  0  0
 18 66  1  0  0  0  0
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 20 68  1  0  0  0  0
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 52 96  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
 10 62  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
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 25 69  1  0  0  0  0
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 43 89  1  0  0  0  0
 50 94  1  0  0  0  0
 39 80  1  6  0  0  0
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 41 85  1  0  0  0  0
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  7 56  1  0  0  0  0
  7 57  1  0  0  0  0
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 48 90  1  0  0  0  0
 48 91  1  0  0  0  0
 48 92  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N(C(=O)[C@]2(OC([H])([H])[H])N(C1=O)[C@]1([H])N([H])C3=C([H])C([H])=C([H])C([H])=C3[C@@]1([C@]2([H])O[H])[C@@]12C3=C(C([H])=C([H])C([H])=C3[H])N(C([H])([H])[H])[C@]1([H])N1C(=O)[C@](SC([H])([H])[H])(N(C(=O)[C@@]1(SC([H])([H])[H])[C@@]2([H])O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44N6O8S2/c1-18(2)35(51-7)31(49)42-28-33(20-14-10-12-16-22(20)38(28)3,26(46)36(42,52-8)30(48)40(35)5)32-19-13-9-11-15-21(19)37-27(32)41-24(44)23(17-43)39(4)29(47)34(41,50-6)25(32)45/h9-16,18,23,25-28,37,43,45-46H,17H2,1-8H3/t23-,25-,26-,27-,28+,32-,33+,34-,35-,36-/m0/s1

> <INCHI_KEY>
UZJQLKTVPOPUFA-XSHNVQJBSA-N

> <FORMULA>
C36H44N6O8S2

> <MOLECULAR_WEIGHT>
752.9

> <EXACT_MASS>
752.266204749

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
75.57140216420082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1S,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-5,16-dimethyl-4,7-bis(methylsulfanyl)-4-(propan-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.417357216666666

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.335679020363813

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.642455900221474

> <JCHEM_PKA_STRONGEST_BASIC>
1.9046009158936026

> <JCHEM_POLAR_SURFACE_AREA>
166.42999999999998

> <JCHEM_REFRACTIVITY>
195.38990000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1S,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-4-isopropyl-5,16-dimethyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
    5.7264   -0.1583    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.6168    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.3735   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4236    1.5668   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    2.6388   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5273    2.2391   -3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.1039   -2.9561 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2826    1.9047    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
 37 38  1  0
 33 46  1  0
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 15 64  1  0
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 17 65  1  0
 52 96  1  0
  9 60  1  0
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 10 62  1  0
  1 53  1  0
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  1 55  1  0
 27 71  1  0
 26 70  1  0
 25 69  1  0
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 39 80  1  6
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 41 85  1  0
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  7 56  1  0
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 31 73  1  0
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 38 79  1  0
 48 90  1  0
 48 91  1  0
 48 92  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.726  -0.158   0.972  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.739  -0.617   0.052  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.772   0.374  -0.315  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.424   1.567  -1.085  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.676   2.639  -0.533  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.813   1.263  -2.395  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.527   2.239  -3.195  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.636  -0.104  -2.956  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.829  -1.038  -2.740  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.817  -0.808  -3.752  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.311  -0.729  -2.474  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.700  -1.573  -3.125  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.876  -0.252  -1.263  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.498  -0.216  -0.854  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.768   0.434  -1.927  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.691   1.785  -1.638  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.241   2.781  -2.483  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.196   4.091  -2.006  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.582   4.381  -0.691  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.006   3.362   0.165  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.046   2.061  -0.316  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.415   0.757   0.398  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.330   0.290   1.456  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.025   1.332   2.524  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.853   1.829   3.525  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.357   2.815   4.377  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.953   3.283   4.229  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.783   2.759   3.235  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.293   1.774   2.391  0.00  0.00           C+0
HETATM   30  N   UNK     0      -1.981   1.102   1.392  0.00  0.00           N+0
HETATM   31  C   UNK     0      -2.985   1.786   0.608  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.095   0.103   0.803  0.00  0.00           C+0
HETATM   33  N   UNK     0      -1.566  -1.215   1.182  0.00  0.00           N+0
HETATM   34  C   UNK     0      -2.599  -1.849   0.539  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.275  -1.265  -0.313  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.914  -3.348   0.953  0.00  0.00           C+0
HETATM   37  S   UNK     0      -4.174  -3.334   2.337  0.00  0.00           S+0
HETATM   38  C   UNK     0      -5.364  -2.107   1.737  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.515  -4.035  -0.350  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.250  -5.377  -0.195  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.482  -4.151  -1.487  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.688  -4.021   1.492  0.00  0.00           N+0
HETATM   43  C   UNK     0      -1.638  -5.474   1.595  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.670  -3.313   2.133  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.307  -3.883   2.639  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.822  -1.779   2.285  0.00  0.00           C+0
HETATM   47  S   UNK     0      -1.657  -1.410   3.897  0.00  0.00           S+0
HETATM   48  C   UNK     0      -0.654  -2.369   5.059  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.579  -1.084   2.165  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.526  -1.860   1.410  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.882   0.743   0.908  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.283   1.905   1.639  0.00  0.00           O+0
HETATM   53  H   UNK     0       5.284   0.123   1.930  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.420  -0.984   1.153  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.299   0.675   0.556  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.561   1.906  -3.321  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.530   3.223  -2.719  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.044   2.322  -4.172  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.493   0.045  -4.036  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.526  -2.088  -2.810  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.318  -0.875  -1.778  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.531  -1.452  -3.600  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.129  -1.234  -0.722  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.784   0.061  -2.867  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.068   2.554  -3.498  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.145   4.892  -2.657  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.538   5.405  -0.328  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.277   3.601   1.189  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.872   1.478   3.649  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.991   3.224   5.160  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.334   4.048   4.900  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.807   3.105   3.151  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.824   2.105   1.235  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.560   2.667   0.115  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.397   1.144  -0.174  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.121   0.165  -0.285  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.230  -2.111   2.406  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.936  -1.102   1.759  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.718  -2.349   0.733  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.290  -3.361  -0.741  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.017  -5.348   0.583  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.769  -5.621  -1.130  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.579  -6.212   0.008  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.009  -3.189  -1.706  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.969  -4.487  -2.410  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.689  -4.867  -1.260  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.815  -5.819   2.229  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.563  -5.847   2.042  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.484  -5.909   0.608  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.933  -2.082   6.077  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.413  -2.169   4.935  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.853  -3.438   4.951  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.052  -0.951   3.143  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.663  -2.706   1.894  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.988  -0.063   1.639  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.599   2.582   1.000  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1                                                       
CONECT    3   13   51    4    2                                             
CONECT    4    5    3    6                                                  
CONECT    5    4                                                            
CONECT    6    4    8    7                                                  
CONECT    7    6   56   57   58                                             
CONECT    8   11   59    9    6                                             
CONECT    9    8   10   60   61                                             
CONECT   10    9   62                                                       
CONECT   11    8   13   12                                                  
CONECT   12   11                                                            
CONECT   13    3   11   14                                                  
CONECT   14   22   13   63   15                                             
CONECT   15   14   16   64                                                  
CONECT   16   17   21   15                                                  
CONECT   17   16   18   65                                                  
CONECT   18   19   17   66                                                  
CONECT   19   18   20   67                                                  
CONECT   20   19   21   68                                                  
CONECT   21   22   20   16                                                  
CONECT   22   21   14   51   23                                             
CONECT   23   32   49   24   22                                             
CONECT   24   29   23   25                                                  
CONECT   25   26   24   69                                                  
CONECT   26   27   25   70                                                  
CONECT   27   26   28   71                                                  
CONECT   28   29   27   72                                                  
CONECT   29   24   30   28                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30   73   74   75                                             
CONECT   32   23   33   30   76                                             
CONECT   33   34   32   46                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   42   34   37   39                                             
CONECT   37   36   38                                                       
CONECT   38   37   77   78   79                                             
CONECT   39   36   40   41   80                                             
CONECT   40   39   81   82   83                                             
CONECT   41   39   84   85   86                                             
CONECT   42   44   36   43                                                  
CONECT   43   42   87   88   89                                             
CONECT   44   46   42   45                                                  
CONECT   45   44                                                            
CONECT   46   44   49   47   33                                             
CONECT   47   46   48                                                       
CONECT   48   47   90   91   92                                             
CONECT   49   46   23   93   50                                             
CONECT   50   49   94                                                       
CONECT   51    3   52   22   95                                             
CONECT   52   51   96                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   48                                                            
CONECT   91   48                                                            
CONECT   92   48                                                            
CONECT   93   49                                                            
CONECT   94   50                                                            
CONECT   95   51                                                            
CONECT   96   52                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  206    0
END

RDKit          3D

96103  0  0  0  0  0  0  0  0999 V2000
    5.7264   -0.1583    0.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385   -0.6168    0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7718    0.3735   -0.3147 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4236    1.5668   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    2.6388   -0.5334 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    1.2631   -2.3953 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.2391   -3.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.1039   -2.9561 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8293   -1.0383   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171   -0.8084   -3.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -0.7293   -2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   -1.5732   -3.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.2524   -1.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -0.2158   -0.8538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7681    0.4342   -1.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6905    1.7851   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.7805   -2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    4.0912   -2.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    4.3808   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    3.3625    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463    2.0609   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    0.7571    0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3296    0.2895    1.4561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0252    1.3318    2.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    1.8294    3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    2.8154    4.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    3.2829    4.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.7588    3.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    1.7740    2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    1.1021    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    1.7860    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951    0.1031    0.8034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5656   -1.2153    1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986   -1.8492    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -1.2647   -0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139   -3.3478    0.9525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1737   -3.3340    2.3372 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -2.1069    1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -4.0353   -0.3500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2503   -5.3765   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -4.1511   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -4.0211    1.4920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.4745    1.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -3.3129    2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -3.8827    2.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223   -1.7788    2.2851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6566   -1.4099    3.8973 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -2.3689    5.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -1.0841    2.1647 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5258   -1.8598    1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.7425    0.9080 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2826    1.9047    1.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839    0.1228    1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4200   -0.9844    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    0.6753    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    1.9061   -3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    3.2229   -2.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    2.3221   -4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    0.0448   -4.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262   -2.0880   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180   -0.8753   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314   -1.4520   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -1.2335   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842    0.0614   -2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675    2.5538   -3.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450    4.8922   -2.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    5.4049   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    3.6011    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.4784    3.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    3.2242    5.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338    4.0482    4.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    3.1052    3.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    2.1053    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    2.6673    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    1.1440   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    0.1654   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2296   -2.1112    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9363   -1.1020    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -2.3495    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -3.3615   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172   -5.3480    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -5.6210   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -6.2124    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -3.1892   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -4.4870   -2.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -4.8672   -1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -5.8191    2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -5.8468    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -5.9093    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333   -2.0817    6.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126   -2.1694    4.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -3.4377    4.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -0.9511    3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -2.7062    1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.0634    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    2.5819    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0
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 48 92  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,4S,7S,8S,9S)-8-Hydroxy-9-[(1S,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-trien-9-yl]-5,16-dimethyl-4,7-bis(methylsulphanyl)-4-(propan-2-yl)-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-triene-3,6-dione	Generator

Chemical Formula

C₃₆H₄₄N₆O₈S₂

Average Mass

752.9000 Da

Monoisotopic Mass

752.26620 Da

IUPAC Name

(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1S,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-5,16-dimethyl-4,7-bis(methylsulfanyl)-4-(propan-2-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

Traditional Name

(1R,4S,7S,8S,9S)-8-hydroxy-9-[(1S,4S,7S,8S,9R)-8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-9-yl]-4-isopropyl-5,16-dimethyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])N(C(=O)[C@]2(OC([H])([H])[H])N(C1=O)[C@]1([H])N([H])C3=C([H])C([H])=C([H])C([H])=C3[C@@]1([C@]2([H])O[H])[C@@]12C3=C(C([H])=C([H])C([H])=C3[H])N(C([H])([H])[H])[C@]1([H])N1C(=O)[C@](SC([H])([H])[H])(N(C(=O)[C@@]1(SC([H])([H])[H])[C@@]2([H])O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H44N6O8S2/c1-18(2)35(51-7)31(49)42-28-33(20-14-10-12-16-22(20)38(28)3,26(46)36(42,52-8)30(48)40(35)5)32-19-13-9-11-15-21(19)37-27(32)41-24(44)23(17-43)39(4)29(47)34(41,50-6)25(32)45/h9-16,18,23,25-28,37,43,45-46H,17H2,1-8H3/t23-,25-,26-,27-,28+,32-,33+,34-,35-,36-/m0/s1

InChI Key

UZJQLKTVPOPUFA-XSHNVQJBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leptosphaeria sp.	JEOL database	Yamada, T., et al, Tetrahedron 58, 479 (2002)

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	2.03	ALOGPS
logP	2.42	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	166.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	195.39 m³·mol⁻¹	ChemAxon
Polarizability	75.57 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

10253032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21627100

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yamada, T., et al. (2002). Yamada, T., et al, Tetrahedron 58, 479 (2002). Tetrahedron.

Showing NP-Card for Leptosin bis(methylsulfanyl) derivative (NP0024024)

MOL for NP0024024 (Leptosin bis(methylsulfanyl) derivative)

3D MOL for NP0024024 (Leptosin bis(methylsulfanyl) derivative)

3D SDF for NP0024024 (Leptosin bis(methylsulfanyl) derivative)

3D-SDF for NP0024024 (Leptosin bis(methylsulfanyl) derivative)

PDB for NP0024024 (Leptosin bis(methylsulfanyl) derivative)

3D PDB for NP0024024 (Leptosin bis(methylsulfanyl) derivative)

SMILES for NP0024024 (Leptosin bis(methylsulfanyl) derivative)

INCHI for NP0024024 (Leptosin bis(methylsulfanyl) derivative)

Structure for NP0024024 (Leptosin bis(methylsulfanyl) derivative)

3D Structure for NP0024024 (Leptosin bis(methylsulfanyl) derivative)