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Substance Name: Dolastatin 3
RN: 80387-90-2
InChIKey: ATCVYMAKQRUVDS-DOAHWQAKSA-N

Note

  • From Lyngbya majuscula.

Molecular Formula

  • C29-H40-N8-O6-S2

Molecular Weight

  • 660.817
 
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Names and Synonyms

Results Name

  • Dolastatin 3

Synonym

  • Dolastatin 3

Systematic Names

  • 11H-10,7:17,14-Dinitrilo-7H-pyrrolo(2,1-i)(1,17,4,7,10,13,20)dithiapentaazacyclotricosine-6-propanamide, 1,2,3,4,5,6,12,13,18,19,20,21,23,24,25,25a-hexadecahydro-20-(1-methylethyl)-3-(2-methylpropyl)-1,4,11,18,21-pentaoxo-, (3S,6S,20S,25aS)-
  • 11H-10,7:17,14-Dinitrilo-7H-pyrrolo(2,1-i)(1,17,4,7,10,13,20)dithiapentaazacyclotricosine-6-propanamide, 1,2,3,4,5,6,12,13,18,19,20,21,23,24,25,25a-hexadecahydro-20-(1-methylethyl)-3-(2-methylpropyl)-1,4,11,18,21-pentaoxo-, (3S-(3R*,6R*,20R*,25aR*))-

Registry Numbers

CAS Registry Number

  • 80387-90-2

Other Registry Numbers

  • 111238-37-0
  • 79394-17-5

System Generated Number

  • 0080387902

Structure Descriptors

InChI

1S/C29H40N8O6S2/c1-14(2)10-17-25(40)33-16(7-8-21(30)38)28-35-18(13-45-28)24(39)31-11-22-32-19(12-44-22)26(41)36-23(15(3)4)29(43)37-9-5-6-20(37)27(42)34-17/h12-17,20,23H,5-11H2,1-4H3,(H2,30,38)(H,31,39)(H,33,40)(H,34,42)(H,36,41)/t16-,17-,20-,23+/m0/s1

InChIKey

ATCVYMAKQRUVDS-DOAHWQAKSA-N

Smiles

CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)c3csc(CNC(=O)c4csc(n4)[C@H](CCC(=O)N)NC1=O)n3)C(C)C