NP-MRD: Showing NP-Card for 2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate (NP0178765)

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Record Information

Version

2.0

Created at

2022-09-03 16:49:09 UTC

Updated at

2022-09-03 16:49:09 UTC

NP-MRD ID

NP0178765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate

Description

2,13-Dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]Tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate 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 2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]Tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032218492D          

 47 54  0  0  0  0            999 V2000
    9.8554    3.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    4.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    5.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    6.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636    6.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694    6.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1624    5.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427    2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633    1.1588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.8804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    2.4143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    2.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -3.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    3.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    2.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 28 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 21 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 17 46  1  0  0  0  0
 46 47  1  0  0  0  0
 15 47  1  0  0  0  0
 11 47  1  0  0  0  0
M  END


  Mrv1652309032218492D          

 47 54  0  0  0  0            999 V2000
    9.8554    3.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    4.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    5.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    6.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636    6.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694    6.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1624    5.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7427    2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2414    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168    1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633    1.1588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    1.8804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7809    2.4143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683    2.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480    2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119    2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    2.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411    1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059    0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -1.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -1.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4187   -2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603   -3.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    1.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    1.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7904    2.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9990    3.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    2.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1863    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 28 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 21 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 17 46  1  0  0  0  0
 46 47  1  0  0  0  0
 15 47  1  0  0  0  0
 11 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(C(=O)OC1C=COC=C2CC34SSSC5(CC6=CC=CC(OC(=O)CC7=CC=CC=C7)C6N5C3=O)C(=O)N4C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H28N2O8S3/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2

> <INCHI_KEY>
PKNBNLAMHBXNTK-UHFFFAOYSA-N

> <FORMULA>
C34H28N2O8S3

> <MOLECULAR_WEIGHT>
688.78

> <EXACT_MASS>
688.100779392

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
66.88736950518587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate

> <JCHEM_LOGP>
4.455148071999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9890532563104

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115788105689831

> <JCHEM_POLAR_SURFACE_AREA>
122.67999999999999

> <JCHEM_REFRACTIVITY>
177.30029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]tetracosa-6,9,17,19-tetraen-5-yl hydroxy(phenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0      18.397   7.248   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.893   7.579   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.427   9.047   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.466  10.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.000  11.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.039  12.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.543  12.458   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.008  10.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.970   9.853   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.854   6.441   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.320   4.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.824   4.643   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.289   3.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.251   2.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.747   2.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.612   1.287   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.285   2.185   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      12.065   2.163   0.000  0.00  0.00           S+0
HETATM   19  S   UNK     0      11.627   3.510   0.000  0.00  0.00           S+0
HETATM   20  S   UNK     0      12.658   4.507   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      11.141   4.653   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.796   5.537   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.509   4.625   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.116   5.280   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.734   4.599   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.406   3.095   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.377   1.900   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.917   1.914   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.598   0.533   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.742  -0.748   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.205  -0.647   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.423  -2.129   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.960  -2.230   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.567  -3.409   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.248  -4.791   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.393  -6.071   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.856  -5.970   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.175  -4.589   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.031  -3.309   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.866   3.127   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      10.476   2.953   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      11.393   1.518   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.891   0.062   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.675   5.481   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.065   6.971   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      13.669   3.913   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      15.281   3.836   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11                                                       
CONECT   11   10   12   47                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42   46                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   41   44                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   28   23   41                                                  
CONECT   41   40   21   42                                                  
CONECT   42   41   17   43                                                  
CONECT   43   42                                                            
CONECT   44   21   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   17   47                                                  
CONECT   47   46   15   11                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
2,13-Dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0,.0,.0,.0,]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetic acid	Generator

Chemical Formula

C₃₄H₂₈N₂O₈S₃

Average Mass

688.7800 Da

Monoisotopic Mass

688.10078 Da

IUPAC Name

2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate

Traditional Name

2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,20}]tetracosa-6,9,17,19-tetraen-5-yl hydroxy(phenyl)acetate

CAS Registry Number

Not Available

SMILES

OC(C(=O)OC1C=COC=C2CC34SSSC5(CC6=CC=CC(OC(=O)CC7=CC=CC=C7)C6N5C3=O)C(=O)N4C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H28N2O8S3/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-47-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2

InChI Key

PKNBNLAMHBXNTK-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
Indole or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Dicarboxylic acid or derivatives
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Organic trisulfide
Secondary alcohol
Carboxamide group
Lactam
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Aromatic alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	4.46	ChemAxon
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	122.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	177.3 m³·mol⁻¹	ChemAxon
Polarizability	66.89 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

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

14526656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate (NP0178765)

MOL for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D MOL for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D SDF for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D-SDF for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

PDB for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D PDB for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

SMILES for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

INCHI for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

Structure for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)

3D Structure for NP0178765 (2,13-dioxo-16-[(2-phenylacetyl)oxy]-8-oxa-22,23,24-trithia-3,14-diazahexacyclo[10.9.3.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²⁰]tetracosa-6,9,17,19-tetraen-5-yl 2-hydroxy-2-phenylacetate)