NP-MRD: Showing NP-Card for Polyneurine P (NP0332064)

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Record Information

Version

1.0

Created at

2023-10-31 20:14:36 UTC

Updated at

2024-05-09 07:36:39 UTC

NP-MRD ID

NP0332064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyneurine P

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312320142D          

 58 66  0  0  1  0            999 V2000
    4.8552   -2.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -2.7013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2615   -1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677   -1.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5275   -0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    0.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    0.3562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1472   -0.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3537    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    1.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -0.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7008   -1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    0.7731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6329    1.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    1.7839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7101    2.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592   -1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -2.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3859   -2.5765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4667   -3.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965   -1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581   -2.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -3.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -3.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660   -4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    0.1551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  1  0  0  0
 39  2  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 38 45  1  1  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 36 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 35 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 52 58  1  0  0  0  0
M  END


  Mrv2104 10312320142D          

 58 66  0  0  1  0            999 V2000
    4.8552   -2.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -2.7013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2615   -1.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677   -1.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5275   -0.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -0.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    0.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    0.3562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1472   -0.0608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.0708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3537    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    1.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1754    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -0.8606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7008   -1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    0.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371    0.7731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6329    1.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    1.7839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7101    2.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    0.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1982   -0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9836   -0.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592   -1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -2.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3859   -2.5765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4667   -3.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4778   -1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0965   -1.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8491   -1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9581   -2.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -3.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303   -3.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -3.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660   -4.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -4.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958    0.1551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6 34  1  0  0  0  0
  4 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  1  0  0  0
 39  2  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 38 45  1  1  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 36 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 35 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 52 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CN3CCC4=C(NC5=C4C=C(C=C5)[C@@]4([H])C[C@@]5([H])\C(CN(C)[C@@]([H])(CC6=C4NC4=C6C=CC=C4)[C@@]5([H])C(=O)OC)=C/C)[C@@](C1)(C(=O)OC)[C@]3([H])[C@]([H])(C2)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H50N4O5/c1-6-24-21-45(3)35-18-32-26-9-7-8-10-33(26)43-37(32)30(17-29(24)36(35)40(48)50-4)25-11-12-34-31(16-25)27-13-14-46-20-23-15-28(22(2)47)39(46)42(19-23,38(27)44-34)41(49)51-5/h6-12,16,22-23,28-30,35-36,39,43-44,47H,13-15,17-21H2,1-5H3/b24-6-/t22-,23+,28-,29+,30-,35+,36+,39+,42-/m1/s1

> <INCHI_KEY>
SAUQEQKDSIYBHM-KHVBMWJYSA-N

> <FORMULA>
C42H50N4O5

> <MOLECULAR_WEIGHT>
690.885

> <EXACT_MASS>
690.378120726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.83121644853207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,15R,17S,18S)-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraen-12-yl]-17-[(1R)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <JCHEM_LOGP>
4.940753145666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.726631616064374

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.065501804107036

> <JCHEM_PKA_STRONGEST_BASIC>
8.278568701788618

> <JCHEM_POLAR_SURFACE_AREA>
110.89000000000001

> <JCHEM_REFRACTIVITY>
198.86889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15R,17S,18S)-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraen-12-yl]-17-[(1R)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-23         0                                  
HETATM    1  H   UNK     0       9.063  -5.488   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      10.537  -5.042   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.821  -3.569   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.206  -2.009   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      10.318  -0.473   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       8.983  -1.074   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.561  -1.666   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.338  -0.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.536   0.797   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.144   1.457   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.087   0.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.824  -1.014   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.072  -2.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.524  -2.494   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.625  -1.024   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.417  -0.605   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.604   0.665   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       0.275  -0.113   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       2.363  -0.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.527   1.637   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.837   3.296   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.194   4.772   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.090   2.391   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.343  -1.984   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.285  -1.606   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.308  -2.757   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      -0.969   0.297   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.256   1.443   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -1.181   1.996   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       0.097   3.330   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.325   4.146   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.909   4.810   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.957   1.389   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.181   0.454   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.570  -1.251   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.036  -1.722   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.737  -3.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.322  -4.768   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.920  -4.809   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0      12.071  -6.342   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0      12.486  -3.279   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.959  -2.258   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.114  -3.614   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.918  -3.094   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      14.855  -4.918   0.000  0.00  0.00           H+0
HETATM   46  N   UNK     0      13.424  -6.413   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      14.803  -7.229   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.177  -7.414   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.759  -6.675   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.457  -7.664   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.871  -7.523   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.938  -0.473   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.029   0.770   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      11.565   0.289   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      13.651   2.178   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.182   2.344   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.091   1.101   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.469  -0.308   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39   49                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   35                                             
CONECT    5    4                                                            
CONECT    6    4    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   25                                                       
CONECT   17   15   18   19   28                                             
CONECT   18   17                                                            
CONECT   19   17   11   20   24                                             
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19   25                                                       
CONECT   25   24   16   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   17   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    9   34                                                       
CONECT   34   33    6                                                       
CONECT   35    4   36   54                                                  
CONECT   36   35   37   52                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45   46                                             
CONECT   39   38   40    2   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   38                                                            
CONECT   46   38   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48    2   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   36   53   58                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   35                                                       
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   52                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₀N₄O₅

Average Mass

690.8850 Da

Monoisotopic Mass

690.37812 Da

IUPAC Name

methyl (1S,15R,17S,18S)-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7-tetraen-12-yl]-17-[(1R)-1-hydroxyethyl]-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CN3CCC4=C(NC5=C4C=C(C=C5)[C@@]4([H])C[C@@]5([H])\C(CN(C)[C@@]([H])(CC6=C4NC4=C6C=CC=C4)[C@@]5([H])C(=O)OC)=C/C)[C@@](C1)(C(=O)OC)[C@]3([H])[C@]([H])(C2)[C@@H](C)O

InChI Identifier

InChI=1S/C42H50N4O5/c1-6-24-21-45(3)35-18-32-26-9-7-8-10-33(26)43-37(32)30(17-29(24)36(35)40(48)50-4)25-11-12-34-31(16-25)27-13-14-46-20-23-15-28(22(2)47)39(46)42(19-23,38(27)44-34)41(49)51-5/h6-12,16,22-23,28-30,35-36,39,43-44,47H,13-15,17-21H2,1-5H3/b24-6-/t22-,23+,28-,29+,30-,35+,36+,39+,42-/m1/s1

InChI Key

SAUQEQKDSIYBHM-KHVBMWJYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2024-05-04	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
polyneura		Not Available

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	4.94	ChemAxon
pKa (Strongest Acidic)	15.07	ChemAxon
pKa (Strongest Basic)	8.28	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	198.87 m³·mol⁻¹	ChemAxon
Polarizability	78.83 Å³	ChemAxon
Number of Rings	9	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

Not Available

References

General References

Not Available

Showing NP-Card for Polyneurine P (NP0332064)

MOL for NP0332064 (Polyneurine P)

3D MOL for NP0332064 (Polyneurine P)

3D SDF for NP0332064 (Polyneurine P)

3D-SDF for NP0332064 (Polyneurine P)

PDB for NP0332064 (Polyneurine P)

3D PDB for NP0332064 (Polyneurine P)

SMILES for NP0332064 (Polyneurine P)

INCHI for NP0332064 (Polyneurine P)

Structure for NP0332064 (Polyneurine P)

3D Structure for NP0332064 (Polyneurine P)