NP-MRD: Showing NP-Card for 12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate (NP0285536)

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Record Information

Version

2.0

Created at

2022-09-09 13:44:50 UTC

Updated at

2022-09-09 13:44:50 UTC

NP-MRD ID

NP0285536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

Description

12-Cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]Triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring. 12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate is found in Ecteinascidia thurstoni. Based on a literature review very few articles have been published on 12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]Triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215442D          

 55 63  0  0  0  0            999 V2000
    9.4567    5.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    4.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870    3.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2192    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.0457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    3.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    2.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    4.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    4.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    4.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    4.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078    3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    3.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    3.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    4.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    5.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    5.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    3.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    2.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    1.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    3.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    3.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    5.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    5.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    5.3477    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  3  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 16 50  1  0  0  0  0
 33 50  1  0  0  0  0
 49 51  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 25 55  1  0  0  0  0
M  END

     RDKit          3D

 97105  0  0  0  0  0  0  0  0999 V2000
    5.6100   -2.5906   -2.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -1.2784   -3.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4050   -0.3891   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    0.6686   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.9297   -1.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    2.1887   -2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    1.1137   -2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    1.3199   -3.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    3.0944   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    2.6557   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    1.5507    0.8111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    0.3526    0.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5434   -0.3355   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.5043   -0.2573 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484   -0.6744    0.2377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6390   -1.9271    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -3.0353   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -3.0426   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.7790   -2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332   -2.8030   -3.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -2.5065   -2.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -4.2011    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -5.4247   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -4.1758    1.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   -3.0583    2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.9042    1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.7116    2.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1452    0.5697    1.5010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3367    1.4625    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    2.7156    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6006    3.2796   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    4.2372   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    2.0396   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726    1.6821   -2.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455    1.8828   -3.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0263    1.1429   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6239   -0.0972   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    3.1197    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456    2.2204    2.8408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9963    1.4177    3.1656 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0916    2.4321    3.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    3.2564    3.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    1.3642    2.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    0.6065    3.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4116    3.9632   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    3.4551    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.3285   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.8537    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -0.2985   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -1.4113   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.7981   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323   -2.0767   -4.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -2.5564   -3.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -3.8096   -4.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -6.2250   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -5.7171   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -5.2548   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -1.0680    3.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.7745    3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615    0.6598    2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.1203    2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7790    4.7820   -2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4227    2.8656    3.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    1.0324    4.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007    1.2522    4.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    0.2987    4.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2992   -0.3002    3.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -5.2281    4.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -5.0604    3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 34  1  0
 34 35  1  0
 35 51  1  0
 51 52  1  0
 51 47  1  0
 47 46  1  0
 46 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 44 36  2  0
 47 48  1  0
 48 49  1  0
 49 50  3  0
 48 33  1  0
 33 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 28 27  1  0
 27 26  2  0
 26 53  1  0
 53 54  1  0
 54 55  1  0
 55 25  1  0
 25 23  2  0
 23 24  1  0
 23 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 17  2  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8  3  2  0
 13  5  1  0
 31 13  1  0
 17 27  1  0
 17 16  1  0
 33 34  1  0
 25 26  1  0
 36 35  1  0
 36 37  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  4 59  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  6
 34 79  1  1
 35 80  1  6
 52 93  1  0
 52 94  1  0
 52 95  1  0
 47 91  1  1
 46 89  1  0
 46 90  1  0
 38 81  1  0
 40 82  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
 45 88  1  0
 48 92  1  1
 28 76  1  1
 29 77  1  0
 29 78  1  0
 54 96  1  0
 54 97  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
  7 60  1  0
  9 61  1  0
M  END


  Mrv1652309092215442D          

 55 63  0  0  0  0            999 V2000
    9.4567    5.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906    4.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727    3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888    2.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3370    2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9870    3.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2192    1.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8049    1.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    2.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.0457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    3.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420    2.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    1.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2552    4.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    4.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    4.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    4.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9833    4.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078    3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0322    3.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    3.8451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850    4.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    5.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042    5.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    3.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    1.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    2.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928    1.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    3.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    3.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    3.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093    3.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150    5.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    5.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995    5.3477    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  3  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 16 50  1  0  0  0  0
 33 50  1  0  0  0  0
 49 51  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CCNC22CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(C#N)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3

> <INCHI_KEY>
BGFXHQYUWCGGLL-UHFFFAOYSA-N

> <FORMULA>
C40H42N4O10S

> <MOLECULAR_WEIGHT>
770.85

> <EXACT_MASS>
770.262164742

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
79.61912890471876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

> <JCHEM_LOGP>
4.306023269666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.036140711527196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.149871641697311

> <JCHEM_PKA_STRONGEST_BASIC>
5.474860879543652

> <JCHEM_POLAR_SURFACE_AREA>
172.27999999999997

> <JCHEM_REFRACTIVITY>
200.70029999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      17.652   9.379   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.222   8.807   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.002   7.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.572   6.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.352   5.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.562   4.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.992   4.806   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.212   6.330   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      18.642   6.902   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.342   2.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.912   2.139   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      12.702   3.091   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      12.922   4.616   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.643   3.759   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      10.104   3.819   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0       8.894   4.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.475   6.253   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.999   6.205   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.425   4.546   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.411   3.363   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.928   3.625   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.878   1.918   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.544   7.259   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.590   7.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.076   8.705   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.937   8.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.007   7.698   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.287   8.555   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.826   8.495   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.036   7.543   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.455   6.061   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.993   6.001   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      10.138   7.177   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.492   8.576   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.537   9.707   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      11.581  10.839   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       8.047   9.108   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.649   8.462   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.117   7.017   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.583   7.157   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.695   5.899   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.161   6.039   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.341   4.500   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.453   3.242   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.919   3.382   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.874   4.361   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.520   2.962   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.762   5.619   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.207   5.087   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.606   5.732   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       8.630   7.117   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       9.911   6.262   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       8.241  10.406   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.860  11.086   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.786   9.982   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14   31                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   50                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   55                                                  
CONECT   26   25   27   53                                                  
CONECT   27   26   17   28                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   13   32                                                  
CONECT   32   31                                                            
CONECT   33   28   34   50                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   16   33                                                  
CONECT   51   49   37   52                                                  
CONECT   52   51                                                            
CONECT   53   26   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   25                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  126    0
END

View in JSmol

Synonyms

Value	Source
12-Cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1,.0,.0,.0,.0,]triacontane-26,1'-isoquinoline]-4(9),5,7,15(23),16(20),21-hexaen-22-yl acetic acid	Generator

Chemical Formula

C₄₀H₄₂N₄O₁₀S

Average Mass

770.8500 Da

Monoisotopic Mass

770.26216 Da

IUPAC Name

12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CCNC22CSC3C4C5N(C)C(CC6=CC(C)=C(OC)C(O)=C56)C(C#N)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O

InChI Identifier

InChI=1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3

InChI Key

BGFXHQYUWCGGLL-UHFFFAOYSA-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

Species Name	Source	Reference
Ecteinascidia thurstoni	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzazocines. These are organic compounds containing the benzazocine ring system, which consists of a benzene ring bound to an azocine ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzazocines

Direct Parent

Benzazocines

Alternative Parents

Substituents

Benzazocine
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Benzodioxole
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Dicarboxylic acid or derivatives
Piperazine
Amino acid or derivatives
Alpha-aminonitrile
Carboxylic acid ester
Lactone
Tertiary amine
Tertiary aliphatic amine
Dialkylthioether
Organoheterocyclic compound
Thioether
Azacycle
Acetal
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Carbonitrile
Nitrile
Secondary amine
Oxacycle
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Amine
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.31	ChemAxon
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	5.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	172.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	200.7 m³·mol⁻¹	ChemAxon
Polarizability	79.62 Å³	ChemAxon
Number of Rings	9	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

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

14629489

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate (NP0285536)

MOL for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)

3D MOL for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)

3D SDF for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)

3D-SDF for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)

PDB for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)

3D PDB for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)

SMILES for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)

INCHI for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)

Structure for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)

3D Structure for NP0285536 (12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'h-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0⁴,⁹.0¹⁵,²³.0¹⁶,²⁰]triacontane-26,1'-isoquinoline]-4,6,8,15,20,22-hexaen-22-yl acetate)