NP-MRD: Showing NP-Card for (1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 (NP0273587)

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Record Information

Version

2.0

Created at

2022-09-08 20:40:49 UTC

Updated at

2022-09-08 20:40:49 UTC

NP-MRD ID

NP0273587

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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

Ecteinascidin 729 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. (1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 turbinata. (1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 was first documented in 1996 (PMID: 8674155). Based on a literature review very few articles have been published on Ecteinascidin 729.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222402D          

 53 61  0  0  1  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  1  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  1  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
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    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
    5.1458    3.0709    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
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    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
    5.0850    4.5941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
 13 12  1  6  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  1  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
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 35 48  1  0  0  0  0
 37 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  6  0  0  0
 26 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 25 53  1  0  0  0  0
M  END

     RDKit          3D

 94102  0  0  0  0  0  0  0  0999 V2000
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    8.2976   -0.1950   -2.1402 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1219    2.7061   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    2.0046   -0.4233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    0.7126   -0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1433   -0.2795   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    0.4995   -1.1153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -0.5061   -0.4803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2861   -1.7501    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -2.8595   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5203   -3.1722   -2.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -3.1339   -3.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -3.5743   -1.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4832   -4.0081   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -5.2262   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -4.0043    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9981    5.0871    0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7330    2.4858   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    2.3608   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1986    0.1407    0.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7710   -0.9039    0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    0.2634    0.4241 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 36 34  1  0
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  6  7  2  0
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 13  5  1  0
 31 13  1  0
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 17 16  1  0
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 25 26  1  0
 47 48  1  0
 47 38  1  0
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 10 60  1  0
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 12 64  1  0
 14 65  1  0
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 36 79  1  1
 37 80  1  0
 37 81  1  0
 39 82  1  0
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 44 86  1  0
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 44 88  1  0
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 34 77  1  1
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 28 74  1  1
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 52 93  1  0
 52 94  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 21 68  1  0
 21 69  1  0
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  7 58  1  0
  9 59  1  0
M  END


  Mrv1652309082222402D          

 53 61  0  0  1  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  1  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  1  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
    5.1458    3.0709    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
    4.6231    3.8128    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
    5.0850    4.5941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6446    5.2002    0.0000 O   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
 13 12  1  6  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  1  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
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 35 48  1  0  0  0  0
 37 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  6  0  0  0
 26 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CCN[C@@]22CS[C@@H]3C4C5NC(CC6=CC(C)=C(OC)C(O)=C56)[C@H](O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3/t21?,22?,28?,29?,35-,36-,38-/m0/s1

> <INCHI_KEY>
UPGCDKVJPIRNTG-HKGVKFBLSA-N

> <FORMULA>
C38H41N3O11S

> <MOLECULAR_WEIGHT>
747.82

> <EXACT_MASS>
747.246180326

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.92391567668831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,12S,26S)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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>
3.5765196331233002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.062826591778608

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.277535660544558

> <JCHEM_PKA_STRONGEST_BASIC>
7.736251715544696

> <JCHEM_POLAR_SURFACE_AREA>
177.50999999999996

> <JCHEM_REFRACTIVITY>
191.6263

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,26S)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-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       9.606   5.732   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.207   5.087   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.630   7.117   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       9.492   8.576   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.537   9.707   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       8.241  10.406   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.860  11.086   0.000  0.00  0.00           C+0
HETATM   53  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   34                                                  
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   53                                                  
CONECT   26   25   27   51                                                  
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   49                                                  
CONECT   34   33   16   35                                                  
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   49                                                  
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   35                                                  
CONECT   49   37   33   50                                                  
CONECT   50   49                                                            
CONECT   51   26   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   25                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₁N₃O₁₁S

Average Mass

747.8200 Da

Monoisotopic Mass

747.24618 Da

IUPAC Name

(1S,12S,26S)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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(CCN[C@@]22CS[C@@H]3C4C5NC(CC6=CC(C)=C(OC)C(O)=C56)[C@H](O)N4C(COC2=O)C2=C4OCOC4=C(C)C(OC(C)=O)=C32)C=C1O

InChI Identifier

InChI=1S/C38H41N3O11S/c1-15-8-19-9-21-36(45)41-22-12-49-37(46)38(20-11-24(47-4)23(43)10-18(20)6-7-39-38)13-53-35(29(41)28(40-21)25(19)30(44)31(15)48-5)27-26(22)34-33(50-14-51-34)16(2)32(27)52-17(3)42/h8,10-11,21-22,28-29,35-36,39-40,43-45H,6-7,9,12-14H2,1-5H3/t21?,22?,28?,29?,35-,36-,38-/m0/s1

InChI Key

UPGCDKVJPIRNTG-HKGVKFBLSA-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 turbinata	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
Tetrahydroisoquinoline
Alpha-amino acid or derivatives
Benzodioxole
Anisole
1-hydroxy-4-unsubstituted benzenoid
N-alkylpiperazine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Alkyl aryl ether
1,4-diazinane
Dicarboxylic acid or derivatives
Piperazine
Carboxylic acid ester
Lactone
Hemiaminal
Amino acid or derivatives
Polyol
Secondary amine
Thioether
Dialkylthioether
Organoheterocyclic compound
Azacycle
Ether
Oxacycle
Alkanolamine
Secondary aliphatic amine
Acetal
Carboxylic acid derivative
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen 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	3.58	ChemAxon
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	7.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	177.51 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	191.63 m³·mol⁻¹	ChemAxon
Polarizability	73.92 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

28525539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

368263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Reid JM, Walker DL, Ames MM: Preclinical pharmacology of ecteinascidin 729, a marine natural product with potent antitumor activity. Cancer Chemother Pharmacol. 1996;38(4):329-34. doi: 10.1007/s002800050491. [PubMed:8674155 ]
LOTUS database [Link]

Showing NP-Card for (1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 (NP0273587)

MOL for NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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 NP0273587 ((1s,12s,26s)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21-dimethyl-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)