NP-MRD: Showing NP-Card for 15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate (NP0217523)

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Record Information

Version

1.0

Created at

2022-09-05 17:53:53 UTC

Updated at

2022-09-05 17:53:53 UTC

NP-MRD ID

NP0217523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate

Description

15-[(3-Hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]Henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052219532D          

 49 53  0  0  0  0            999 V2000
   -7.5557    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1190    0.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -1.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -3.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -2.5896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -2.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    1.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -1.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830   -1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -0.1800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.5240    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
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 49  1  0  0  0  0
 12 49  1  0  0  0  0
M  END


  Mrv1652309052219532D          

 49 53  0  0  0  0            999 V2000
   -7.5557    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1190    0.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2945    0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7719   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3352   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -1.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -3.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250   -3.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -2.5896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4612   -2.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   -0.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305    1.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -0.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -1.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323   -2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -2.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927   -2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6328   -1.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9830   -1.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -0.1800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330   -1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.5240    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 25 42  1  0  0  0  0
 42 43  1  0  0  0  0
 23 43  1  0  0  0  0
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 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  0  0  0  0
 16 49  1  0  0  0  0
 12 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CC(=O)OC1C=CC=C2CC3(SC)N(C12)C(=O)C1(CC2=COC=CC(OC(=O)CC(O)CCCCC)C2N1C3=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C36H50N2O9S2/c1-5-7-9-13-25(39)18-29(41)46-27-15-11-12-23-20-35(48-3)33(43)38-32-24(21-36(38,49-4)34(44)37(35)31(23)27)22-45-17-16-28(32)47-30(42)19-26(40)14-10-8-6-2/h11-12,15-17,22,25-28,31-32,39-40H,5-10,13-14,18-21H2,1-4H3

> <INCHI_KEY>
NGEGLVLHXITUQH-UHFFFAOYSA-N

> <FORMULA>
C36H50N2O9S2

> <MOLECULAR_WEIGHT>
718.92

> <EXACT_MASS>
718.295773546

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
75.14448093719164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate

> <JCHEM_LOGP>
4.921545517666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.3011089262343

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.69904893490634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987654735110112

> <JCHEM_POLAR_SURFACE_AREA>
142.91000000000003

> <JCHEM_REFRACTIVITY>
190.15550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.104   1.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.289   0.251   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.750   0.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.934  -1.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.395  -0.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.580  -2.257   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.304  -3.616   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.041  -2.204   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.226  -3.510   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.950  -4.870   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.687  -3.458   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.871  -4.764   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.595  -6.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.780  -7.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.241  -7.377   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.517  -6.018   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.023  -5.646   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.086  -4.110   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       1.445  -4.834   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       1.498  -6.373   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.103  -3.257   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.727  -3.741   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       1.087  -1.638   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.077  -0.459   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.262   0.848   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.775   2.300   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.230   2.804   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.532   1.981   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.699   0.450   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.607  -0.636   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.111  -2.091   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.103  -3.255   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.591  -2.964   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.607  -4.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.119  -5.001   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.623  -6.456   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.127  -3.837   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.640  -4.128   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.648  -2.964   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.160  -3.255   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.168  -2.091   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.232   0.476   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.341  -1.060   0.000  0.00  0.00           C+0
HETATM   44  S   UNK     0      -1.700  -0.336   0.000  0.00  0.00           S+0
HETATM   45  C   UNK     0      -1.753   1.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.555  -2.007   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.982  -1.429   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      -1.342  -3.532   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -2.332  -4.711   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   49                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   49                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21   48                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   43                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   42                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   25   43                                                       
CONECT   43   42   23   44   46                                             
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   18   49                                                  
CONECT   49   48   16   12                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
15-[(3-Hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoic acid	Generator
15-[(3-Hydroxyoctanoyl)oxy]-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate	Generator
15-[(3-Hydroxyoctanoyl)oxy]-1,11-bis(methylsulphanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0,.0,.0,]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoic acid	Generator

Chemical Formula

C₃₆H₅₀N₂O₉S₂

Average Mass

718.9200 Da

Monoisotopic Mass

718.29577 Da

IUPAC Name

15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate

Traditional Name

15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CC(=O)OC1C=CC=C2CC3(SC)N(C12)C(=O)C1(CC2=COC=CC(OC(=O)CC(O)CCCCC)C2N1C3=O)SC

InChI Identifier

InChI=1S/C36H50N2O9S2/c1-5-7-9-13-25(39)18-29(41)46-27-15-11-12-23-20-35(48-3)33(43)38-32-24(21-36(38,49-4)34(44)37(35)31(23)27)22-45-17-16-28(32)47-30(42)19-26(40)14-10-8-6-2/h11-12,15-17,22,25-28,31-32,39-40H,5-10,13-14,18-21H2,1-4H3

InChI Key

NGEGLVLHXITUQH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Thiodioxopiperazine
Indole or derivatives
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Piperazine
Hydroxy acid
Dicarboxylic acid or derivatives
1,4-diazinane
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Hemithioaminal
Thioether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.92	ChemAxon
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.91 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	190.16 m³·mol⁻¹	ChemAxon
Polarizability	75.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163066112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate (NP0217523)

MOL for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)

3D MOL for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)

3D SDF for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)

3D-SDF for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)

PDB for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)

3D PDB for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)

SMILES for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)

INCHI for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)

Structure for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)

3D Structure for NP0217523 (15-[(3-hydroxyoctanoyl)oxy]-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-5-yl 3-hydroxyoctanoate)