22-(acetyloxy)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1³,¹¹.0²,¹³.0?,?.0¹?,²³.0¹?,²?]triacontane-26,1'-isoquinoline]-4,6,8,15(23),16(20),21-hexaen-24-ium-24-olate
AlkaPlorer ID: AK515184
Synonym: None
IUPAC Name: [(1S,2S,3R,11S,12R,14S,24S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-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#N)N2C
InChI: InChI=1S/C40H42N4O11S/c1-17-9-21-10-23-24(13-41)44-25-14-52-39(48)40(22-12-27(50-5)26(46)11-20(22)7-8-42-40)15-56(49)38(32(44)31(43(23)4)28(21)33(47)34(17)51-6)30-29(25)37-36(53-16-54-37)18(2)35(30)55-19(3)45/h9,11-12,23-25,31-32,38,42,46-47H,7-8,10,14-16H2,1-6H3/t23-,24-,25+,31+,32-,38-,40+,56-/m0/s1
InChIKey: RRCYSJADSSZEAZ-XFPIRBMFSA-N
Reference
Ecteinascidins 770 and 786 from the Thai Tunicate <i>Ecteinascidia thurstoni</i>
PubChem CID: 9574103
LOTUS: LTS0213434
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ecteinascidia thurstoni | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 786.86
TPSA？: 195.34
MolLogP？: 3.0025200000000014
Number of H-Donors: 3
Number of H-Acceptors: 15
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|