NP-MRD: Showing NP-Card for (9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate (NP0217628)

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Record Information

Version

2.0

Created at

2022-09-05 18:02:28 UTC

Updated at

2022-09-05 18:02:29 UTC

NP-MRD ID

NP0217628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate

Description

Based on a literature review very few articles have been published on (9Z,22Z,25E)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]Hentriaconta-1(29),2,4,9,22,25,27-heptaen-13-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220022D          

 59 64  0  0  0  0            999 V2000
    1.4090   -1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -1.5204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445   -0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    0.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    0.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6727    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    3.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237    2.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7894    2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    3.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    4.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    4.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719    5.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    6.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1731    6.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    7.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    6.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0174    5.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    5.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401    5.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6657    4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    5.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481    3.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5117    3.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7120    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4693    0.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9327   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829   -1.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -1.8114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173   -2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1125   -2.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214   -1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    4.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    3.8950    0.0000 O   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  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
 31 58  1  0  0  0  0
 15 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END

     RDKit          3D

113118  0  0  0  0  0  0  0  0999 V2000
   -2.4314    5.0748   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0803    1.7164   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    1.5761   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0859    3.2787   -0.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3572    4.6316   -1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    3.5131    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    2.2257    1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    1.6942    2.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    2.4638    3.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936    0.4163    2.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917   -0.1855    3.7618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181   -0.3126    1.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    0.2214    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2983   -0.6736    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2465   -3.0945   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0158   -4.2046    1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -3.0013    1.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
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 57112  1  0
 57113  1  0
M  END


  Mrv1652309052220022D          

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 31 58  1  0  0  0  0
 15 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0217628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=COC2(C)OC3=C(C)C(O)=C4C(=O)\C(C=C(NC5CCC(O)OC5C)C4=C3C2=O)=N/C(=O)/C(C)=C\C(=O)C2CC2C(O)C(C)C(O)C(C)C(OC(C)=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,44,48-51H,10-11,15H2,1-9H3/b13-12-,17-14-,45-28-

> <INCHI_KEY>
RQOUZXCGBFCFKU-BPMSWANRSA-N

> <FORMULA>
C43H54N2O14

> <MOLECULAR_WEIGHT>
822.905

> <EXACT_MASS>
822.357504427

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
84.13498285114636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E,22Z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1^{4,7}.0^{5,29}.0^{18,20}]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate

> <JCHEM_LOGP>
3.447739139333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457893232153008

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.599252746768604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5207855729527133

> <JCHEM_POLAR_SURFACE_AREA>
236.80999999999997

> <JCHEM_REFRACTIVITY>
213.8642

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9E,22Z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1^{4,7}.0^{5,29}.0^{18,20}]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate

> <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       2.630  -3.036   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.157  -2.838   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.750  -1.416   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.405  -0.649   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.271   0.429   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.269   1.673   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.256   3.283   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.398   4.562   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.675   2.687   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.772   3.750   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.330   3.556   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.968   2.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.189   4.834   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.724   4.707   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.541   6.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.971   6.454   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.031   5.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.474   4.848   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.363   5.915   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.441   7.933   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.923   8.194   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.390   9.638   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.374  10.822   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.841  12.267   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.323  12.528   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.210  13.972   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.661  11.343   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.128   9.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.113   8.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.396   9.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.956   8.950   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.499   9.421   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.084   9.412   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.408  10.917   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.576   8.749   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.425  10.034   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.764   7.643   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.596   6.217   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.022   6.800   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.976   4.716   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.298   3.926   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.953   3.176   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.529   1.678   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.943   1.068   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.734   0.352   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.941  -0.605   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.624  -0.724   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.541  -1.960   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.273  -1.475   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.839  -2.907   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.774  -1.851   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.952  -3.381   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       9.366  -3.992   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.602  -3.073   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.543  -5.522   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.233  -1.829   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.013  -3.353   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.464   7.501   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.986   7.271   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   18                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   58                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   10   18                                                  
CONECT   18   17    7   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30   20   31                                                       
CONECT   31   30   32   58                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   42                                                       
CONECT   42   41   40   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51    3   57                                                  
CONECT   57   56                                                            
CONECT   58   31   15   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Value	Source
(9Z,22Z,25E)-2,15,17-Trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1,.0,.0,]hentriaconta-1(29),2,4,9,22,25,27-heptaen-13-yl acetic acid	Generator

Chemical Formula

C₄₃H₅₄N₂O₁₄

Average Mass

822.9050 Da

Monoisotopic Mass

822.35750 Da

IUPAC Name

(9E,22Z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1^{4,7}.0^{5,29}.0^{18,20}]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C=COC2(C)OC3=C(C)C(O)=C4C(=O)\C(C=C(NC5CCC(O)OC5C)C4=C3C2=O)=N/C(=O)/C(C)=C\C(=O)C2CC2C(O)C(C)C(O)C(C)C(OC(C)=O)C1C

InChI Identifier

InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,44,48-51H,10-11,15H2,1-9H3/b13-12-,17-14-,45-28-

InChI Key

RQOUZXCGBFCFKU-BPMSWANRSA-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

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	3.45	ChemAxon
pKa (Strongest Acidic)	6.6	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	236.81 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	213.86 m³·mol⁻¹	ChemAxon
Polarizability	84.13 Å³	ChemAxon
Number of Rings	6	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

57522890

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6419845

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate (NP0217628)

MOL for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)

3D MOL for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)

3D SDF for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)

3D-SDF for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)

PDB for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)

3D PDB for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)

SMILES for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)

INCHI for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)

Structure for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)

3D Structure for NP0217628 ((9e,22z,25z)-2,15,17-trihydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.1⁴,⁷.0⁵,²⁹.0¹⁸,²⁰]hentriaconta-1,3,5(29),9,22,25,27-heptaen-13-yl acetate)