Cas no 442851-31-2 (ecteinascidin 770 S-oxide)
ecteinascidin 770 S-oxide structure
Product Name:ecteinascidin 770 S-oxide
CAS No:442851-31-2
MF:C40H42N4O11S
MW:786.84668970108
CID:2037624
Update Time:2025-04-21
ecteinascidin 770 S-oxide Chemical and Physical Properties
Names and Identifiers
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- ecteinascidin 770 S-oxide
- ecteinascidin 786
- (-)-Ecteinascidin 786
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- 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
- InChI Key： RRCYSJADSSZEAZ-UHFFFAOYSA-N
- SMILES： COC1C(O)=CC2CCNC3(C(=O)OCC4C5C(C(C6N4C(C#N)C4CC7C(C6N4C)=C(O)C(OC)=C(C)C=7)S(=O)C3)=C(OC(=O)C)C(C)=C3C=5OCO3)C=2C=1
Computed Properties
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 14
- Heavy Atom Count: 55
- XLogP3: 0.101000000000001
ecteinascidin 770 S-oxide Related Literature
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Thi Thu Tram Nguyen,Thanh Binh Nguyen Org. Biomol. Chem., 2021,19, 6015-6020
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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