≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -20°C,Argon charged Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC2=C(C3C4C5C6=C(C(=C7C(=C6C(N4C(C(C2)N3C)C#N)COC(=O)C8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O |
|---|---|
| IUPAC Name | [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-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 |
| InChIKey | BGFXHQYUWCGGLL-QWIBJBKUSA-N |
| INCHI | 1S/C40H42N4O10S/c1-17-9-21-10-23-24(13-41)44-25-14-51-39(48)40(22-12-27(49-5)26(46)11-20(22)7-8-42-40)15-55-38(32(44)31(43(23)4)28(21)33(47)34(17)50-6)30-29(25)37-36(52-16-53-37)18(2)35(30)54-19(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+/m0/s1 |
| Isomeric SMILES | CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)C#N)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O |
| PubChem CID | 10952807 |
| MeSH Entry Terms | ecteinascidin 770 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzazocines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzazocines |
| Alternative Parents | Tetrahydroisoquinolines Alpha amino acids and derivatives Benzodioxoles Anisoles 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers N-methylpiperazines Aralkylamines Dicarboxylic acids and derivatives Trialkylamines Alpha-aminonitriles Lactones Carboxylic acid esters Azacyclic compounds Acetals Oxacyclic compounds Dialkylthioethers Dialkylamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzazocine - Alpha-amino acid or derivatives - Tetrahydroisoquinoline - Benzodioxole - Anisole - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Dicarboxylic acid or derivatives - Piperazine - Amino acid or derivatives - Alpha-aminonitrile - Carboxylic acid ester - Lactone - Tertiary amine - Tertiary aliphatic amine - Dialkylthioether - Organoheterocyclic compound - Thioether - Azacycle - Acetal - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Carbonitrile - Nitrile - Secondary amine - Oxacycle - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Amine - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound 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. |
| External Descriptors | Not available |
| Molecular Weight | 770.800 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 15 |
| Rotatable Bond Count | 4 |
| Exact Mass | 770.262 Da |
| Monoisotopic Mass | 770.262 Da |
| Topological Polar Surface Area | 198.000 Ų |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Complexity | 1550.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 7 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
