NP-MRD: Showing NP-Card for trabectedin (NP0037789)

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Record Information

Version

2.0

Created at

2021-06-20 20:37:57 UTC

Updated at

2021-06-30 00:10:12 UTC

NP-MRD ID

NP0037789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trabectedin

Provided By

JEOL Database JEOL Logo

Description

trabectedin is found in Ecteinascidia turbinata. trabectedin was first documented in 2008 (Vermeulen,W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122373D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202122373D          

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  4 58  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  0  0  0  0
 38 80  1  0  0  0  0
 46 88  1  0  0  0  0
 46 89  1  0  0  0  0
 34 78  1  6  0  0  0
 48 91  1  6  0  0  0
 16 68  1  1  0  0  0
 28 75  1  6  0  0  0
 21 69  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
 53 96  1  0  0  0  0
 53 97  1  0  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 51 93  1  0  0  0  0
 51 94  1  0  0  0  0
 51 95  1  0  0  0  0
 49 92  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
  9 60  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
 45 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])N([H])[C@@]21C(=O)OC([H])([H])[C@]2([H])N3[C@@]([H])(O[H])[C@@]4([H])N(C([H])([H])[H])[C@]([H])(C5=C(O[H])C(OC([H])([H])[H])=C(C([H])=C5C4([H])[H])C([H])([H])[H])[C@@]3([H])[C@]([H])(SC1([H])[H])C1=C(OC(=O)C([H])([H])[H])C(=C3OC([H])([H])OC3=C21)C([H])([H])[H]

> <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/t22-,23-,29+,30-,36+,37-,39+/m0/s1

> <INCHI_KEY>
PKVRCIRHQMSYJX-PNUSRJCKSA-N

> <FORMULA>
C39H43N3O11S

> <MOLECULAR_WEIGHT>
761.84

> <EXACT_MASS>
761.261830391

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.66633218784767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,11S,12S,14R,26R)-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^{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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
4.193910865333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.057912254304544

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.256092143041649

> <JCHEM_PKA_STRONGEST_BASIC>
7.196201624817805

> <JCHEM_POLAR_SURFACE_AREA>
168.72

> <JCHEM_REFRACTIVITY>
196.92099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,11S,12S,14R,26R)-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^{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

$$$$

     RDKit          3D

 97105  0  0  0  0  0  0  0  0999 V2000
   -0.3385    3.4972   -4.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    4.5805   -4.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    4.4847   -2.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    3.3966   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    3.4119   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    4.5709   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    5.6537   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    5.5998   -2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    6.6801   -3.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    4.6465    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    3.6727    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.3274    1.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    2.1997    0.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1061    2.0674    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    1.1032    2.0738 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.6168    1.4049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7278   -0.6675    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -0.1400   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    0.4404    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    1.8284    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.3089    2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    2.5592    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.2716   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    0.2497   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.8839   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   -1.4041   -2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.3483   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -2.0015   -0.9068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3308   -1.0540   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.2960   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    0.9158   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    0.5124   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -2.4664    0.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.4162    1.4940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5871   -1.9638    2.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0848   -2.2071    3.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -3.4682    2.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -3.6708    2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864   -2.6221    3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -2.8663    3.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370   -1.3550    3.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401   -0.2779    3.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    0.3744    2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -1.1630    3.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.0742    3.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -4.6195    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -4.2368    2.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0680   -3.7577    0.8066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4856   -3.7308    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -3.1826    3.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -3.5984    4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.9752   -3.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -1.7835   -4.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.0704   -3.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    2.5731   -4.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    3.7397   -5.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    3.3666   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9070    4.4208    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    3.6741    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    3.9908    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    1.6564    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    3.0738    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    1.7424   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.0823    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372    3.4023    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.9784    3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    1.9323    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    1.2942   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -0.3329   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    0.1768   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -2.8928   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.0339   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -1.4214   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -0.7115    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718   -1.2045    3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -4.6583    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8289   -2.2602    4.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778   -3.9137    3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317   -2.6282    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2539    1.1522    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0109   -0.3168    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.8580    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.6201    3.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -5.3513    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -5.1087    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -5.1376    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -4.5224    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -3.3844    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -3.8438    4.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -2.8075    5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -4.4769    4.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -2.7650   -4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -1.2221   -5.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  2  0
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  2  1  1  0
 35 34  1  0
 44 45  1  0
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 10 61  1  0
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 11 63  1  0
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 38 80  1  0
 46 88  1  0
 46 89  1  0
 34 78  1  6
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 16 68  1  1
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 21 69  1  0
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 24 72  1  0
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 51 93  1  0
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 51 95  1  0
 49 92  1  0
 29 76  1  0
 29 77  1  0
 14 66  1  0
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  1 55  1  0
  1 56  1  0
  1 57  1  0
 45 87  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.339   3.497  -4.551  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.100   4.580  -4.029  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.486   4.485  -2.716  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.267   3.397  -1.870  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.714   3.412  -0.527  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.359   4.571  -0.044  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.596   5.654  -0.901  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.160   5.600  -2.216  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.398   6.680  -3.022  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.833   4.646   1.384  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.071   3.673   2.278  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.147   2.327   1.724  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.449   2.200   0.402  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.106   2.067   0.612  0.00  0.00           C+0
HETATM   15  S   UNK     0       0.724   1.103   2.074  0.00  0.00           S+0
HETATM   16  C   UNK     0       1.002  -0.617   1.405  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.728  -0.668   0.063  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.039  -0.140  -0.113  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.682   0.440   0.996  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.787   1.828   0.937  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.511   2.309   2.160  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.375   2.559   0.046  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.759  -0.272  -1.318  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.151   0.250  -1.501  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.094  -0.884  -2.363  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.828  -1.404  -2.223  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.130  -1.348  -1.024  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.232  -2.002  -0.907  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.331  -1.054  -1.474  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.096   0.296  -1.032  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.048   0.916  -0.286  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.201   0.512  -0.181  0.00  0.00           O+0
HETATM   33  N   UNK     0      -0.529  -2.466   0.459  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.343  -1.416   1.494  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.587  -1.964   2.962  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.085  -2.207   3.124  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.634  -3.468   2.830  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.021  -3.671   2.918  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.886  -2.622   3.263  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.365  -2.866   3.331  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.337  -1.355   3.481  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.140  -0.278   3.771  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.530   0.374   2.555  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.951  -1.163   3.455  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.436   0.074   3.741  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.729  -4.620   2.463  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.244  -4.237   2.272  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.068  -3.758   0.807  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.486  -3.731   0.668  0.00  0.00           O+0
HETATM   50  N   UNK     0       0.239  -3.183   3.205  0.00  0.00           N+0
HETATM   51  C   UNK     0       0.221  -3.598   4.605  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.375  -1.975  -3.375  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.507  -1.784  -4.244  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.589  -1.070  -3.620  0.00  0.00           O+0
HETATM   55  H   UNK     0      -0.926   2.573  -4.562  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.080   3.740  -5.586  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.597   3.367  -3.996  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.742   2.521  -2.239  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.114   6.542  -0.547  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.015   6.435  -3.886  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.696   5.662   1.773  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.907   4.421   1.408  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.528   3.674   3.274  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.030   3.991   2.407  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.719   1.656   2.372  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.502   3.074   0.804  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.626   1.742  -0.293  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.699  -1.082   2.114  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.537   3.402   2.158  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.985   1.978   3.059  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.537   1.932   2.153  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.123   1.294  -1.826  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.696  -0.333  -2.251  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.728   0.177  -0.574  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.258  -2.893  -1.549  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.268  -1.034  -2.568  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.330  -1.421  -1.215  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.155  -0.712   1.313  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.272  -1.204   3.688  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.431  -4.658   2.712  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.829  -2.260   4.116  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.578  -3.914   3.571  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.832  -2.628   2.371  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.254   1.152   2.814  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.011  -0.317   1.855  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.671   0.858   2.081  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.210   0.620   3.985  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.794  -5.351   3.279  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.108  -5.109   1.558  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.364  -5.138   2.434  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.301  -4.522   0.113  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.809  -3.384   1.520  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.775  -3.844   4.986  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.639  -2.808   5.238  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.861  -4.477   4.743  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.871  -2.765  -4.568  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.179  -1.222  -5.127  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    5    3   58                                                  
CONECT    5    4   13    6                                                  
CONECT    6    7   10    5                                                  
CONECT    7    6    8   59                                                  
CONECT    8    3    9    7                                                  
CONECT    9    8   60                                                       
CONECT   10    6   11   61   62                                             
CONECT   11   10   12   63   64                                             
CONECT   12   11   13   65                                                  
CONECT   13    5   12   31   14                                             
CONECT   14   15   13   66   67                                             
CONECT   15   16   14                                                       
CONECT   16   34   17   15   68                                             
CONECT   17   18   16   27                                                  
CONECT   18   17   23   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20   69   70   71                                             
CONECT   22   20                                                            
CONECT   23   18   25   24                                                  
CONECT   24   23   72   73   74                                             
CONECT   25   23   26   54                                                  
CONECT   26   27   25   52                                                  
CONECT   27   28   26   17                                                  
CONECT   28   33   27   29   75                                             
CONECT   29   28   30   76   77                                             
CONECT   30   29   31                                                       
CONECT   31   13   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34   48   28                                                  
CONECT   34   16   33   35   78                                             
CONECT   35   79   36   50   34                                             
CONECT   36   44   37   35                                                  
CONECT   37   38   36   46                                                  
CONECT   38   37   39   80                                                  
CONECT   39   38   41   40                                                  
CONECT   40   39   81   82   83                                             
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   84   85   86                                             
CONECT   44   36   41   45                                                  
CONECT   45   44   87                                                       
CONECT   46   37   47   88   89                                             
CONECT   47   48   90   50   46                                             
CONECT   48   47   33   49   91                                             
CONECT   49   48   92                                                       
CONECT   50   51   35   47                                                  
CONECT   51   50   93   94   95                                             
CONECT   52   53   26                                                       
CONECT   53   54   52   96   97                                             
CONECT   54   25   53                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    7                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   16                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   38                                                            
CONECT   81   40                                                            
CONECT   82   40                                                            
CONECT   83   40                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   51                                                            
CONECT   94   51                                                            
CONECT   95   51                                                            
CONECT   96   53                                                            
CONECT   97   53                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  210    0
END

RDKit          3D

97105  0  0  0  0  0  0  0  0999 V2000
   -0.3385    3.4972   -4.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    4.5805   -4.0289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4856    4.4847   -2.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669    3.3966   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    3.4119   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    4.5709   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    5.6537   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    5.5998   -2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    6.6801   -3.0220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334    4.6465    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    3.6727    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    2.3274    1.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    2.1997    0.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1061    2.0674    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    1.1032    2.0738 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -0.6168    1.4049 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7278   -0.6675    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0390   -0.1400   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    0.4404    0.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873    1.8284    0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.3089    2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    2.5592    0.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -0.2716   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    0.2497   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.8839   -2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276   -1.4041   -2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1299   -1.3483   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -2.0015   -0.9068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3308   -1.0540   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    0.2960   -1.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    0.9158   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    0.5124   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -2.4664    0.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433   -1.4162    1.4940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5871   -1.9638    2.9617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0848   -2.2071    3.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -3.4682    2.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -3.6708    2.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864   -2.6221    3.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650   -2.8663    3.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370   -1.3550    3.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401   -0.2779    3.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    0.3744    2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -1.1630    3.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.0742    3.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293   -4.6195    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442   -4.2368    2.2719 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0680   -3.7577    0.8066 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4856   -3.7308    0.6678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -3.1826    3.2050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213   -3.5984    4.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -1.9752   -3.3751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -1.7835   -4.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.0704   -3.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    2.5731   -4.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    3.7397   -5.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    3.3666   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    2.5214   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    6.5415   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    6.4350   -3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    5.6625    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    4.4208    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    3.6741    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0303    3.9908    2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    1.6564    2.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    3.0738    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256    1.7424   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.0823    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372    3.4023    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.9784    3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367    1.9323    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    1.2942   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -0.3329   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    0.1768   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582   -2.8928   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -1.0339   -2.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -1.4214   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -0.7115    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718   -1.2045    3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4308   -4.6583    2.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8289   -2.2602    4.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778   -3.9137    3.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317   -2.6282    2.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2539    1.1522    2.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0109   -0.3168    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    0.8580    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097    0.6201    3.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -5.3513    3.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -5.1087    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -5.1376    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -4.5224    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -3.3844    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -3.8438    4.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -2.8075    5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -4.4769    4.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -2.7650   -4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -1.2221   -5.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0
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  3  8  2  0
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  1 57  1  0
 45 87  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₃N₃O₁₁S

Average Mass

761.8400 Da

Monoisotopic Mass

761.26183 Da

IUPAC Name

(1R,2S,3R,11S,12S,14R,26R)-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^{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

[H]OC1=C(OC([H])([H])[H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])N([H])[C@@]21C(=O)OC([H])([H])[C@]2([H])N3[C@@]([H])(O[H])[C@@]4([H])N(C([H])([H])[H])[C@]([H])(C5=C(O[H])C(OC([H])([H])[H])=C(C([H])=C5C4([H])[H])C([H])([H])[H])[C@@]3([H])[C@]([H])(SC1([H])[H])C1=C(OC(=O)C([H])([H])[H])C(=C3OC([H])([H])OC3=C21)C([H])([H])[H]

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/t22-,23-,29+,30-,36+,37-,39+/m0/s1

InChI Key

PKVRCIRHQMSYJX-PNUSRJCKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ecteinascidia turbinata	JEOL database	Vermeulen,W., et al, Magn. Reson. Chem. 46, 1198 (2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.04	ALOGPS
logP	4.19	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	7.2	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	77.67 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

Not Available

References

General References

Vermeulen,W., et al. (2008). Vermeulen,W., et al, Magn. Reson. Chem. 46, 1198 (2008). Mag. Reson. Chem..

Showing NP-Card for trabectedin (NP0037789)

MOL for NP0037789 (trabectedin)

3D MOL for NP0037789 (trabectedin)

3D SDF for NP0037789 (trabectedin)

3D-SDF for NP0037789 (trabectedin)

PDB for NP0037789 (trabectedin)

3D PDB for NP0037789 (trabectedin)

SMILES for NP0037789 (trabectedin)

INCHI for NP0037789 (trabectedin)

Structure for NP0037789 (trabectedin)

3D Structure for NP0037789 (trabectedin)