Ecteinascidin 770

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Also known as: 114899-80-8, [(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, ((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, ((1r,2r,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, Ecteinascidin 770, Ecteinascidin770

Molecular Formula

C₄₀H₄₂N₄O₁₀S

Molecular Weight

770.8 g/mol

InChI Key

BGFXHQYUWCGGLL-QWIBJBKUSA-N

fom the Thai tunicate Ecteinascidia thurstoni; structure in first source

1 2D Structure

Ecteinascidin 770

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 InChI

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

2.1.3 InChI Key

BGFXHQYUWCGGLL-QWIBJBKUSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114899-80-8

2. [(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

3. ((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

4. ((1r,2r,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

5. Ecteinascidin 770

6. Ecteinascidin770

7. Chembl448144

8. Orb1709800

9. Schembl9765335

10. Schembl29711393

11. Bgfxhqyuwcggll-qwibjbkusa-n

12. Akos040733065

13. Cs-6236

14. Ms-31394

15. Hy-101191

16. F85510

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₄₂N₄O₁₀S
Molecular Weight	770.8 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	198
Heavy Atom Count	55
Formal Charge	0
Complexity	1550
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1