Ecteinascidin 786
AlkaPlorer ID: AK160361
Synonym: '(-)-Ecteinascidin 786'
IUPAC Name: [(1R,2R,3R,11S,12S,14R,24R,26R)-5,6'-dihydroxy-6,7'-dimethoxy-7,12,21,30-tetramethyl-24,27-dioxospiro[17,19,28-trioxa-24lambda4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate
Structure
SMILES: COC1=CC2=C(C=C1O)CCN[C@]21C[S@@+]([O-])[C@@H]2C3=C(OC(C)=O)C(C)=C4OCOC4=C3[C@H](COC1=O)N1[C@@H]2[C@H]2C3=C(O)C(OC)=C(C)C=C3C[C@@H]([C@@H]1C)N2C
InChI: InChI=1S/C40H45N3O11S/c1-17-10-22-11-24-19(3)43-25-14-51-39(47)40(23-13-27(49-6)26(45)12-21(23)8-9-41-40)15-55(48)38(32(43)31(42(24)5)28(22)33(46)34(17)50-7)30-29(25)37-36(52-16-53-37)18(2)35(30)54-20(4)44/h10,12-13,19,24-25,31-32,38,41,45-46H,8-9,11,14-16H2,1-7H3/t19-,24-,25-,31+,32+,38+,40+,55+/m0/s1
InChIKey: GPWRWMSNKAHKCS-KRDSJTKMSA-N
Reference
Ecteinascidins 770 and 786 from the Thai Tunicate <i>Ecteinascidia thurstoni</i>
PubChem CID: 163104171
LOTUS: LTS0254817
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ecteinascidia thurstoni | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 775.8770000000001
TPSA？: 171.55
MolLogP？: 3.498840000000002
Number of H-Donors: 3
Number of H-Acceptors: 14
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|