NP-MRD: Showing NP-Card for 5,6',12-trihydroxy-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 (NP0195775)

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Record Information

Version

2.0

Created at

2022-09-04 13:42:23 UTC

Updated at

2022-09-04 13:42:24 UTC

NP-MRD ID

NP0195775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6',12-trihydroxy-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

5,6',12-Trihydroxy-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. 5,6',12-trihydroxy-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 turbinata. 5,6',12-Trihydroxy-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 is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515092D          

 54 62  0  0  0  0            999 V2000
   -1.2575   -3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -3.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -0.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -0.4402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273   -3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5710   -1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3680   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8132   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5439   -0.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -0.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -3.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -2.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -2.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -3.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -2.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -2.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -2.2940    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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
 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 15 29  1  0  0  0  0
 20 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  2  0  0  0  0
 13 51  1  0  0  0  0
 38 51  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

 97105  0  0  0  0  0  0  0  0999 V2000
    2.9849   -3.8927    2.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3051   -0.3765    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525   -0.1345    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -0.9336    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -2.0669    2.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -2.9379    2.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391    1.0936    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    1.0853   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    1.3960   -0.7876 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.4739    0.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3095   -0.3625   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    0.6075   -1.8031 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    0.8748   -1.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6047    2.1857   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    3.3173   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    3.2656   -2.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    3.5380   -3.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    3.5006   -4.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    3.8330   -2.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    4.5713   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    5.8007   -1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    4.7098    0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    3.5839    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0342    1.0654    1.4602 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3019    0.5252    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9485   -1.0514   -1.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8455   -1.9377   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4424   -4.5050    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1877   -3.9699    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867   -5.1606    1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -6.3871    0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678   -3.1142   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -3.4807   -0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819   -0.4045   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840    0.5581   -1.0577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0347    0.7197    0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9415    0.2406    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    0.0047   -2.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713   -0.3285   -3.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4234    0.1115   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    1.5811   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -1.0957   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766   -1.0082   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    0.9722   -2.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222    2.6695   -5.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5687    3.1392   -4.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    4.4381   -5.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    6.4270   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    5.5918   -2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7259    1.2863    2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2732    0.5716    3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7762    5.7297    3.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 69  1  0
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  7 59  1  0
  9 60  1  0
M  END


  Mrv1533004241515092D          

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    1.1696   -2.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0134   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -2.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 15 29  1  0  0  0  0
 20 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 46 51  2  0  0  0  0
 13 51  1  0  0  0  0
 38 51  1  0  0  0  0
  6 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195775

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3

> <INCHI_KEY>
PKVRCIRHQMSYJX-UHFFFAOYSA-N

> <FORMULA>
C39H43N3O11S

> <MOLECULAR_WEIGHT>
761.84

> <EXACT_MASS>
761.261830391

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
78.15869513046621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6',12-trihydroxy-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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
4.065619982249195

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.058887401321646

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.260495493071566

> <JCHEM_PKA_STRONGEST_BASIC>
7.390137947193457

> <JCHEM_POLAR_SURFACE_AREA>
168.72

> <JCHEM_REFRACTIVITY>
196.921

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6',12-trihydroxy-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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.347  -6.712   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.944  -6.078   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.792  -4.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.611  -3.910   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.763  -2.378   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.488  -1.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.337   0.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.067   0.687   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.318  -0.211   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.166  -1.743   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.406  -0.831   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       4.946  -0.822   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       6.198  -1.719   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.682  -3.181   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.050  -2.474   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.719  -4.521   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.554  -5.528   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.390  -6.484   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.758  -5.777   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.225  -4.309   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.763  -4.381   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.594  -3.084   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.133  -3.156   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.887  -1.716   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.718  -0.420   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.256  -0.491   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.349  -1.645   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.641  -0.277   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.518  -2.941   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.922  -6.017   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.929  -7.194   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       6.215  -4.649   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.974  -5.561   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.434  -5.570   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.183  -4.673   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.699  -3.211   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.159  -3.220   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.062  -4.179   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.558  -4.508   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.795  -5.846   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.287  -5.535   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.117  -4.004   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.520  -3.369   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.988  -1.902   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.950  -0.764   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.492  -1.573   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.959  -0.106   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.464   0.224   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.931   1.691   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.501  -0.915   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.529  -2.711   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.892  -2.115   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.043  -3.647   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.447  -4.282   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   36                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   51                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   15   20                                                  
CONECT   30   18   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   14   33                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   10   37                                                  
CONECT   37   36                                                            
CONECT   38   33   39   51                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   13   38                                                  
CONECT   52    6   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  124    0
END

View in JSmol

Synonyms

Value	Source
5,6',12-Trihydroxy-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
Yondelis	MeSH
Trabectedin	MeSH

Chemical Formula

C₃₉H₄₃N₃O₁₁S

Average Mass

761.8400 Da

Monoisotopic Mass

761.26183 Da

IUPAC Name

5,6',12-trihydroxy-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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3

InChI Key

PKVRCIRHQMSYJX-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 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
Alkyl aryl ether
N-methylpiperazine
N-alkylpiperazine
Aralkylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Piperazine
1,4-diazinane
Hemiaminal
Lactone
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Amino acid or derivatives
Acetal
Alkanolamine
Carboxylic acid derivative
Oxacycle
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Ether
Dialkylthioether
Thioether
Polyol
Secondary amine
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen 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	2.04	ALOGPS
logP	4.07	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	7.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	168.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	196.92 m³·mol⁻¹	ChemAxon
Polarizability	78.16 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

3199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6',12-trihydroxy-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 (NP0195775)

MOL for NP0195775 (5,6',12-trihydroxy-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 NP0195775 (5,6',12-trihydroxy-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 NP0195775 (5,6',12-trihydroxy-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 NP0195775 (5,6',12-trihydroxy-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 NP0195775 (5,6',12-trihydroxy-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 NP0195775 (5,6',12-trihydroxy-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 NP0195775 (5,6',12-trihydroxy-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 NP0195775 (5,6',12-trihydroxy-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 NP0195775 (5,6',12-trihydroxy-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 NP0195775 (5,6',12-trihydroxy-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)