NP-MRD: Showing NP-Card for (13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione (NP0300144)

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Record Information

Version

2.0

Created at

2022-09-10 12:23:00 UTC

Updated at

2022-09-10 12:23:01 UTC

NP-MRD ID

NP0300144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione

Description

3-Normeridamycin belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on 3-Normeridamycin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102214232D          

 57 59  0  0  0  0            999 V2000
   12.5591    0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8226   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6314   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7517   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127   -1.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4356   -0.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0758   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5387   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8930   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0702   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103   -3.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6072   -1.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5379   -0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6281    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3480    0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7584   -0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882    0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9814    0.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1580    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    0.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7914    1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482    2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681    1.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347    0.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781    2.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6880    0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5113    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115    3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683    3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017    4.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582    3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484    4.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818    5.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9717    4.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383    3.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8816    2.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5283    2.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    2.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8084    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7182    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5416    2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984    2.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9082    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7316    1.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0982    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9225    0.4604    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 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
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
    4.5336   -3.7875   -2.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -4.1880   -1.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -2.9865   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6809   -1.7625   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -0.6564   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    0.3736   -0.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4315    0.6507    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2406    1.1531   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436    0.4288    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415    0.6337    1.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2679    1.6062    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1601   -0.6743    1.8831 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6025   -0.3746    2.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5347   -1.2173    2.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    1.4598   -0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    2.7515   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    3.3692    1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    3.7356   -1.1677 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6944    3.4133   -2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    4.2686   -3.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988    4.4997   -2.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224    3.6378   -1.7623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.8661   -1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    2.0188   -2.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    2.9293    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2592    1.8195    0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938    4.1322    0.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6825    4.6156    1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    3.7437    1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    3.3846    0.9636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0265    3.8087   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657    5.2629   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    5.2553   -0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7844    6.6168    0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    1.9131    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    1.6430    1.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4305    2.7239    0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964    0.3495    0.6211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5858    0.4592    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -0.7735    1.5785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5517   -0.5578    2.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1305   -2.1182    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -2.5718   -0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6450   -3.9175   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   -2.3455   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356   -3.1600    0.9889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9127   -3.3896    2.1473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835   -4.4422    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -5.6568    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -4.5917   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -3.4922   -0.6981 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6341   -0.2125    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    0.4312   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774    2.1965   -1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.2042   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    0.0285    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    1.1128    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    2.6181    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2384    1.7461    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529    1.3512   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -1.3733    1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467   -0.0763    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798    0.4875    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0647    4.1562   -3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1234    3.7473   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7564    5.6399   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9006    7.0936   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    6.5239    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6586    1.4648    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    1.3736    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584    1.5383    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115    3.3197    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843    0.2411   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102214232D          

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  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C1=C/CC(OC(=O)C2CCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(O)C(C)C(O)CC(O)CC(O)\C(C)=C\C(C)CC(C)C1O)C(\C)=C\C(C)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C44H73NO12/c1-10-32-14-16-39(27(5)20-25(3)31(9)46)56-43(54)35-12-11-17-45(35)42(53)41(52)44(55)29(7)13-15-34(57-44)23-38(50)30(8)37(49)22-33(47)21-36(48)26(4)18-24(2)19-28(6)40(32)51/h14,18,20,24-25,28-31,33-40,46-51,55H,10-13,15-17,19,21-23H2,1-9H3/b26-18+,27-20+,32-14+

> <INCHI_KEY>
UNSKIISCJFJWTL-WIDVRGBZSA-N

> <FORMULA>
C44H73NO12

> <MOLECULAR_WEIGHT>
808.063

> <EXACT_MASS>
807.513276795

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.1851790545867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13E,19E)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2E)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0^{4,8}]tritriaconta-13,19-diene-2,3,9-trione

> <JCHEM_LOGP>
3.819597944666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.161036287868491

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.96387497604645

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8157089828641372

> <JCHEM_POLAR_SURFACE_AREA>
214.51999999999998

> <JCHEM_REFRACTIVITY>
219.28980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(13E,19E)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2E)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0^{4,8}]tritriaconta-13,19-diene-2,3,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      23.444   1.244   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.936  -0.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.445  -0.519   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.670  -2.043   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.290  -2.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.213  -1.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.541  -3.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.406  -4.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.005  -3.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.334  -4.509   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.198  -5.784   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.798  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.126  -6.006   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.933  -3.346   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      21.537  -1.447   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      20.853  -0.068   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.706   1.215   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      19.316   0.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.216  -1.048   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.851  -0.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.151   0.971   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      18.632   1.409   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      17.095   1.506   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.242   0.224   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.411   2.886   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.263   4.168   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.874   2.983   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.558   1.603   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.189   4.362   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.652   4.460   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.800   3.177   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.484   1.798   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.021   1.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.705   0.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.968   5.839   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.821   7.122   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.136   8.501   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.358   7.024   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.042   5.645   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.210   8.307   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.526   9.687   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.747   8.210   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.432   6.830   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.579   5.548   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.968   6.733   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.653   5.353   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.800   4.071   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      21.190   5.256   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.042   6.539   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.874   3.877   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.411   3.779   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.264   5.062   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.095   2.400   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.632   2.303   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.485   3.585   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.317   0.923   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      27.855   0.859   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   15                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    6   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₃NO₁₂

Average Mass

808.0630 Da

Monoisotopic Mass

807.51328 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC\C1=C/CC(OC(=O)C2CCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(O)C(C)C(O)CC(O)CC(O)\C(C)=C\C(C)CC(C)C1O)C(\C)=C\C(C)C(C)O

InChI Identifier

InChI=1S/C44H73NO12/c1-10-32-14-16-39(27(5)20-25(3)31(9)46)56-43(54)35-12-11-17-45(35)42(53)41(52)44(55)29(7)13-15-34(57-44)23-38(50)30(8)37(49)22-33(47)21-36(48)26(4)18-24(2)19-28(6)40(32)51/h14,18,20,24-25,28-31,33-40,46-51,55H,10-13,15-17,19,21-23H2,1-9H3/b26-18+,27-20+,32-14+

InChI Key

UNSKIISCJFJWTL-WIDVRGBZSA-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

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolide
Alpha-amino acid or derivatives
Oxane
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Hemiacetal
Ketone
Lactam
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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

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

9495302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11320345

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione (NP0300144)

MOL for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)

3D MOL for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)

3D SDF for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)

3D-SDF for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)

PDB for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)

3D PDB for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)

SMILES for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)

INCHI for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)

Structure for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)

3D Structure for NP0300144 ((13e,19e)-14-ethyl-1,15,21,23,25,27-hexahydroxy-11-[(2e)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.0⁴,⁸]tritriaconta-13,19-diene-2,3,9-trione)