didemnin A | CAS No. 77327-04-9

didemnin A

Basic Information

CAS Number

77327-04-9

Molecular Formula

C49H78N6O12

Molecular Weight

943.19 g/mol

AD

Basic Physical Properties

CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)NC)C)CC3=CC=C(C=C3)OC)C)CC(C)C)C)C(C)C)O

InChI

InChI=1S/C49H78N6O12/c1-14-29(8)40-38(56)25-39(57)67-43(28(6)7)42(58)30(9)44(59)51-35(23-27(4)5)47(62)55-21-15-16-36(55)48(63)54(12)37(24-32-17-19-33(65-13)20-18-32)49(64)66-31(10)41(46(61)52-40)53-45(60)34(50-11)22-26(2)3/h17-20,26-31,34-38,40-41,43,50,56H,14-16,21-25H2,1-13H3,(H,51,59)(H,52,61)(H,53,60)/t29-,30-,31+,34+,35-,36-,37-,38-,40-,41-,43-/m0/s1

InChIKey

XQZOGOCTPKFYKC-NXRMUDDNSA-N

LogP

2.705700000000012

Topological Polar Surface Area

239.07999999999996 Ų

Hydrogen Bond Donor/Acceptor

5 / 18

Complexity

1700

Synonyms & References

English

  • L-Tyrosine,5-dimethyl-1,3-dioxohexyl]-L-leucyl]-L-prolyl]- N,O-dimethyl-, .phi.-lactone, [3S-[1(2R*,4R*),3R*,4S*,5R*]]-
  • SCHEMBL1345054
  • N-[(12R,13S)-13-[(2R)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
  • 77327-04-9
  • NSC-351910
  • NSC351910
  • Didemnin A
  • Didemnin A (9CI)
  • didemnins
  • L-Tyrosine, N-[1-[N-[4-[[3-hydroxy-5-methyl-4- [[N-(N-methyl-D-leucyl)-L-threonyl]amino]-1-oxoheptyl]oxy]- 2,5-dimethyl-1,3-dioxohexyl]-L-leucyl]-L-prolyl]- N,O-dimethyl-, .φ.-lactone, [3S-[1(2R*,4R*)

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