NP-MRD: Showing NP-Card for 2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid (NP0215073)

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Record Information

Version

2.0

Created at

2022-09-05 14:32:51 UTC

Updated at

2022-09-05 14:32:51 UTC

NP-MRD ID

NP0215073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid

Description

Based on a literature review very few articles have been published on 2-{[(2S,4Z,6Z,9S,17S,19Z,24R)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]Dotriaconta-1(31),4,6,10,12,14,16(32),19,21,25,27,29-dodecaen-9-yl]amino}benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216322D          

 62 68  0  0  1  0            999 V2000
    9.1720    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8997    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476   -0.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783   -1.5506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7589   -1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7997   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082   -1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9351   -1.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757   -2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4552   -2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791   -3.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0705   -3.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7941   -3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090   -4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6739   -4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3240   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2092   -3.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4442   -3.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7678   -2.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2658   -1.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5858   -2.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7802   -4.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4598   -5.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573   -4.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469   -5.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284   -4.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -5.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819   -4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805   -4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831   -3.3444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7971   -3.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766   -3.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -3.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -1.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165   -1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -1.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0543   -0.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    1.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901    2.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0057    2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5479   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    0.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143   -0.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -0.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6363   -4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6866   -5.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0653   -3.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 42 53  1  0  0  0  0
 53 54  2  0  0  0  0
 55 53  1  4  0  0  0
 55 56  2  0  0  0  0
  2 56  1  0  0  0  0
 42 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 40 59  1  0  0  0  0
 14 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 12 62  1  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   -1.6134   -3.8634   -2.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -3.0997   -1.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134   -3.8453   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -3.2719    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025   -2.6763   -0.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8697   -3.5273   -1.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -2.6534    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694   -3.9671    1.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -4.2506    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -5.5647    2.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -3.1688    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -1.8901    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -1.6161    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -0.1525    1.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0956    0.4922    0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    0.4852   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -0.2013   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -0.2339   -1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    0.4256   -2.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893    1.1148   -3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    1.1536   -2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.9315   -2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    2.1539   -1.7024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    2.5583   -3.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.2126    2.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032   -0.4334    1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.0907    3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    2.3960    3.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    3.3276    2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    4.3621    2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    3.3692    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.4448    0.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    3.0088    0.9491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5862    2.3334    1.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    3.0574   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    4.3717   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1198    4.7257   -2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    6.0240   -2.5454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    3.7382   -2.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756    2.4207   -2.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    2.0940   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    0.6374   -0.9466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1962    0.3605    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -0.8564    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517   -2.0427    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4031   -3.2975    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3194   -3.3513    1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8548   -2.2074    2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4934   -0.9418    1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    0.2063    2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9377    1.3728    1.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0564    0.0144    3.3377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -0.1070   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -0.3159    0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9953   -0.5890   -1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382   -1.7106   -2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    0.2267   -2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316   -1.0385   -2.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939    1.2577   -2.8781 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.3310    2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.6261    2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -0.6658    2.6834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -3.7734   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -4.9616   -2.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -3.5206   -3.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -4.9004   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298   -4.1275    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -2.6167    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399   -1.7127   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -4.4328   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -4.8325    0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6260   -3.3614    3.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2196    1.0788   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -0.7456    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041   -0.7706   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799    0.4201   -3.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    1.6319   -4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    3.3539   -3.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    0.6242    4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.8310    4.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1645    4.4991    3.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932    5.3135    1.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824    4.1286    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    4.1083    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    1.8037    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084    1.8621    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    4.0432    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0789    5.2061   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58101  1  0
 55 99  1  0
 56100  1  0
M  END


  Mrv1652309052216322D          

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 35 36  2  0  0  0  0
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 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
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 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 12 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0215073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C\C[C@H](O)C2=CC(O)=CC3=C2[C@](NC2=CC=CC=C2C(O)=O)(C(O)=N3)C(=O)\C=C/C(/C)=C\C[C@H](O)C2=CC(O)=CC3=C2[C@@](NC2=CC=CC=C2C(O)=O)(C(O)=N3)C(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H40N4O12/c1-23-11-15-35(53)29-19-25(51)21-33-39(29)46(44(62)48-33,50-32-10-6-4-8-28(32)42(59)60)38(56)18-14-24(2)12-16-36(54)30-20-26(52)22-34-40(30)45(43(61)47-34,37(55)17-13-23)49-31-9-5-3-7-27(31)41(57)58/h3-14,17-22,35-36,49-54H,15-16H2,1-2H3,(H,47,61)(H,48,62)(H,57,58)(H,59,60)/b17-13-,18-14?,23-11-,24-12-/t35-,36-,45-,46+/m0/s1

> <INCHI_KEY>
HIFWMBFGGRILDI-BAZNYNRNSA-N

> <FORMULA>
C46H40N4O12

> <MOLECULAR_WEIGHT>
840.842

> <EXACT_MASS>
840.264272744

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
84.59086869042326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2S,4E,6E,9S,17S,19E,24R)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1^{9,12}.0^{27,31}.0^{16,32}]dotriaconta-1(31),4,6,10,12,14,16(32),19,21,25,27,29-dodecaen-9-yl]amino}benzoic acid

> <JCHEM_LOGP>
7.946603118000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.659026985456573

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0556759544923873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4854595252159752

> <JCHEM_POLAR_SURFACE_AREA>
278.9

> <JCHEM_REFRACTIVITY>
236.66540000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S,4E,6E,9S,17S,19E,24R)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1^{9,12}.0^{27,31}.0^{16,32}]dotriaconta-1(31),4,6,10,12,14,16(32),19,21,25,27,29-dodecaen-9-yl]amino}benzoic acid

> <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      17.121   1.719   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.613   0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.006  -0.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.129  -1.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.306  -2.895   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.950  -2.615   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.159  -4.421   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.638  -2.972   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.122  -2.699   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.679  -2.068   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.128  -3.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.650  -5.324   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.165  -5.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.374  -7.123   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      20.665  -6.254   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      22.016  -6.752   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.230  -8.277   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.658  -8.854   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.871  -7.905   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.657  -6.380   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.229  -5.804   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.833  -4.347   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.896  -3.125   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      25.360  -4.147   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      18.256  -8.465   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.525  -9.633   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.907  -9.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.394  -9.495   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.866  -9.302   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.392 -10.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.473  -8.647   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.350  -7.592   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.608  -6.243   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.955  -6.976   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.320  -4.730   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.103  -5.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.677  -5.092   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.213  -5.739   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.468  -3.566   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.685  -2.622   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.111  -3.204   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.105  -2.028   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      11.301  -0.394   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       9.936   0.369   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.551  -0.306   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.275   0.555   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.382   2.092   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.766   2.767   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.043   1.906   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.445   3.479   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.928   3.895   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.344   4.556   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.223  -0.686   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.710   1.026   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.572   0.056   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.085   0.344   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.293  -0.719   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.074   0.510   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0       8.798  -1.087   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      17.988  -7.793   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      18.082  -9.636   0.000  0.00  0.00           O+0
HETATM   62  N   UNK     0      16.922  -6.682   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   62                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15   25   60                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   14   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   59                                                  
CONECT   41   40   35   42                                                  
CONECT   42   41   43   53   57                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   42   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55    2                                                       
CONECT   57   42   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   40                                                       
CONECT   60   14   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   12                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Value	Source
2-{[(2S,4Z,6Z,9S,17S,19Z,24R)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1,.0,.0,]dotriaconta-1(31),4,6,10,12,14,16(32),19,21,25,27,29-dodecaen-9-yl]amino}benzoate	Generator

Chemical Formula

C₄₆H₄₀N₄O₁₂

Average Mass

840.8420 Da

Monoisotopic Mass

840.26427 Da

IUPAC Name

2-{[(2S,4E,6E,9S,17S,19E,24R)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1^{9,12}.0^{27,31}.0^{16,32}]dotriaconta-1(31),4,6,10,12,14,16(32),19,21,25,27,29-dodecaen-9-yl]amino}benzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C1=C\C[C@H](O)C2=CC(O)=CC3=C2[C@](NC2=CC=CC=C2C(O)=O)(C(O)=N3)C(=O)\C=C/C(/C)=C\C[C@H](O)C2=CC(O)=CC3=C2[C@@](NC2=CC=CC=C2C(O)=O)(C(O)=N3)C(=O)C=C1

InChI Identifier

InChI=1S/C46H40N4O12/c1-23-11-15-35(53)29-19-25(51)21-33-39(29)46(44(62)48-33,50-32-10-6-4-8-28(32)42(59)60)38(56)18-14-24(2)12-16-36(54)30-20-26(52)22-34-40(30)45(43(61)47-34,37(55)17-13-23)49-31-9-5-3-7-27(31)41(57)58/h3-14,17-22,35-36,49-54H,15-16H2,1-2H3,(H,47,61)(H,48,62)(H,57,58)(H,59,60)/b17-13-,18-14?,23-11-,24-12-/t35-,36-,45-,46+/m0/s1

InChI Key

HIFWMBFGGRILDI-BAZNYNRNSA-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	7.95	ChemAxon
pKa (Strongest Acidic)	2.06	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	278.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	236.67 m³·mol⁻¹	ChemAxon
Polarizability	84.59 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid (NP0215073)

MOL for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)

3D MOL for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)

3D SDF for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)

3D-SDF for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)

PDB for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)

3D PDB for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)

SMILES for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)

INCHI for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)

Structure for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)

3D Structure for NP0215073 (2-{[(2s,4e,6e,9s,17s,19e,24r)-24-[(2-carboxyphenyl)amino]-2,10,14,17,25,29-hexahydroxy-5,20-dimethyl-8,23-dioxo-11,26-diazapentacyclo[22.6.1.1⁹,¹².0²⁷,³¹.0¹⁶,³²]dotriaconta-1(30),4,6,10,12(32),13,15,19,21,25,27(31),28-dodecaen-9-yl]amino}benzoic acid)