NP-MRD: Showing NP-Card for 22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone (NP0299264)

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Record Information

Version

2.0

Created at

2022-09-10 10:59:34 UTC

Updated at

2022-09-10 10:59:34 UTC

NP-MRD ID

NP0299264

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone

Description

22-(Hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]Heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. 22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone is found in Chaetomium cochliodes. 22-(Hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]Heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522222D          

 50 58  0  0  0  0            999 V2000
    3.5472   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -3.2742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    0.2751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    1.0151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8395    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3917    1.2639    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
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 37 38  2  0  0  0  0
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 39 40  1  0  0  0  0
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 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 86 94  0  0  0  0  0  0  0  0999 V2000
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  8 13  1  0
 45  3  1  0
  8  7  1  0
 14 25  1  0
 38 30  1  0
 16 24  1  0
 26 19  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  4 54  1  0
  4 55  1  0
  6 56  1  0
  6 57  1  0
 25 67  1  1
 20 64  1  0
 20 65  1  0
 21 66  1  0
 15 62  1  0
 15 63  1  0
 31 71  1  0
 39 76  1  0
 39 77  1  0
 42 78  1  0
 42 79  1  0
 42 80  1  0
 48 84  1  0
 48 85  1  0
 48 86  1  0
 46 81  1  0
 46 82  1  0
 46 83  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 37 75  1  0
 12 61  1  0
 11 60  1  0
 10 59  1  0
  9 58  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
M  END


  Mrv1533004171522222D          

 50 58  0  0  0  0            999 V2000
    3.5472   -3.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -3.2742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -0.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -1.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258    0.2751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0300    1.0151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697    1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    0.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9642   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5261   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -3.0656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -3.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699   -3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439   -3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -3.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9638   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -0.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -1.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3400    0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4759    0.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    2.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527    0.9452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    1.2639    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 46  1  0  0  0  0
 41 46  1  0  0  0  0
 17 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299264

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC12COCN3C4N5C(=O)C6(CO)SSC5(CC4(N4C=C(CC(SC)(N(C)C1=O)C(=O)N2C)C1=CC=CC=C41)C1=CC=CC=C31)C(=O)N6C

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N6O6S4/c1-35-28(44)34(48-5)18-46-19-38-24-13-9-7-11-22(24)30(16-32-27(43)36(2)33(17-41,50-49-32)29(45)40(32)25(30)38)39-15-20(21-10-6-8-12-23(21)39)14-31(35,47-4)26(42)37(34)3/h6-13,15,25,41H,14,16-19H2,1-5H3

> <INCHI_KEY>
RSFRRLFLAIGXJQ-UHFFFAOYSA-N

> <FORMULA>
C34H36N6O6S4

> <MOLECULAR_WEIGHT>
752.94

> <EXACT_MASS>
752.157917599

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
74.91511481031105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
5.471555424666668

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.092116965233181

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1959080394070067

> <JCHEM_POLAR_SURFACE_AREA>
118.86999999999999

> <JCHEM_REFRACTIVITY>
195.4863

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       6.621  -7.288   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       7.616  -6.112   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       7.095  -4.663   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.639  -3.964   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.629  -2.737   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.481  -1.145   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.179  -0.130   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       6.794   0.021   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.260   0.537   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.907  -0.562   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.142  -2.085   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.263   0.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.019  -0.819   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.389  -0.196   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       3.595   0.513   0.000  0.00  0.00           S+0
HETATM   16  S   UNK     0       3.789   1.895   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0       5.179   2.456   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.815   3.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.731   1.284   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.685   2.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.925   3.984   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.727   4.952   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.290   4.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.050   2.878   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.248   1.909   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.367   0.978   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.493  -0.578   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.968  -1.140   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.133  -2.775   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.315  -4.193   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      10.492  -5.722   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0      11.906  -6.334   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.653  -5.632   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      10.584  -6.859   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.109  -5.880   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.568  -7.322   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.266  -3.074   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.791  -1.626   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       7.743  -3.258   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.837  -2.013   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.835   0.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.362   0.377   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.955   1.798   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.021   3.022   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.493   2.825   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.900   1.404   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.456   2.889   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.192   4.406   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       2.152   1.764   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       0.731   2.359   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35   39                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15   49                                             
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   18   47                                             
CONECT   18   17   19                                                       
CONECT   19   18    8   20   26                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    7   20                                                  
CONECT   26   19   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33   37                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    3   36                                                  
CONECT   36   35                                                            
CONECT   37   30   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    3   40                                                  
CONECT   40   39                                                            
CONECT   41   28   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   26   41                                                  
CONECT   47   17   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   12   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  116    0
END

View in JSmol

Synonyms

Value	Source
22-(Hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulphanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2,.2,.1,.0,.0,.0,.0,]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone	Generator
22-(Hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulphanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone	Generator

Chemical Formula

C₃₄H₃₆N₆O₆S₄

Average Mass

752.9400 Da

Monoisotopic Mass

752.15792 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CSC12COCN3C4N5C(=O)C6(CO)SSC5(CC4(N4C=C(CC(SC)(N(C)C1=O)C(=O)N2C)C1=CC=CC=C41)C1=CC=CC=C31)C(=O)N6C

InChI Identifier

InChI=1S/C34H36N6O6S4/c1-35-28(44)34(48-5)18-46-19-38-24-13-9-7-11-22(24)30(16-32-27(43)36(2)33(17-41,50-49-32)29(45)40(32)25(30)38)39-15-20(21-10-6-8-12-23(21)39)14-31(35,47-4)26(42)37(34)3/h6-13,15,25,41H,14,16-19H2,1-5H3

InChI Key

RSFRRLFLAIGXJQ-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
Chaetomium cochliodes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Pyrroloindole
Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
3-alkylindole
Thiodioxopiperazine
Indole
Indole or derivatives
Dioxopiperazine
Dialkylarylamine
2,5-dioxopiperazine
N-methylpiperazine
N-alkylpiperazine
Benzenoid
1,4-diazinane
Dithiazinane
Piperazine
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Carboxamide group
Lactam
Organic disulfide
Thioether
Hemithioaminal
Sulfenyl compound
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Primary alcohol
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.3	ALOGPS
logP	5.47	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	118.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	195.49 m³·mol⁻¹	ChemAxon
Polarizability	74.92 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	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

73238380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone (NP0299264)

MOL for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)

3D MOL for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)

3D SDF for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)

3D-SDF for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)

PDB for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)

3D PDB for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)

SMILES for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)

INCHI for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)

Structure for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)

3D Structure for NP0299264 (22-(hydroxymethyl)-12,34,35-trimethyl-11,14-bis(methylsulfanyl)-16-oxa-23,24-dithia-2,12,18,20,34,35-hexaazanonacyclo[16.8.6.2¹¹,¹⁴.2²²,²⁵.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]heptatriaconta-3,5,7,9(37),27,29,31-heptaene-13,21,33,36-tetrone)