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Substance Name: Actaplanin B3
RN: 88357-84-0
UNII: 55M8A1V77O
InChIKey: INTBFGWQZKLILS-IZFAQJFJSA-N

Molecular Formula

  • C84-H91-Cl-N8-O35

Molecular Weight

  • 1808.1169
 
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Names and Synonyms

Name of Substance

  • Actaplanin B3

Synonyms

  • 1H,15H,34H-20,23:30,33-Dietheno-3,18:35,48-bis(iminomethano)-4,8:10,14:25,28:43,47-tetrametheno-28H-(1,14,6,22)dioxadiazacyclooctacosino(4,5-m)(10,2,16)benzoxadiazacyclotetracosine, actaplanin B3 deriv.
  • Actaplanin B3
  • UNII-55M8A1V77O

Registry Numbers

CAS Registry Number

  • 88357-84-0

FDA UNII

  • 55M8A1V77O

System Generated Number

  • 0088357840

Structure Descriptors

InChI

1S/C84H91ClN8O35/c1-28-45(100)17-34-19-47(28)121-48-18-31(6-12-44(48)99)57(87)76(111)88-42-14-30-4-9-37(10-5-30)119-50-20-35-21-51(73(50)127-84-74(69(107)66(104)54(27-96)125-84)128-83-71(109)68(106)65(103)53(26-95)124-83)120-46-13-8-33(16-40(46)85)72(126-55-24-41(86)63(101)29(2)118-55)62-80(115)92-61(81(116)117-3)39-22-36(97)23-49(122-82-70(108)67(105)64(102)52(25-94)123-82)56(39)38-15-32(7-11-43(38)98)58(77(112)93-62)90-79(114)60(35)91-78(113)59(34)89-75(42)110/h4-13,15-23,29,41-42,52-55,57-72,74,82-84,94-109H,14,24-27,86-87H2,1-3H3,(H,88,111)(H,89,110)(H,90,114)(H,91,113)(H,92,115)(H,93,112)/t29-,41-,42?,52-,53-,54-,55?,57?,58?,59?,60?,61?,62?,63-,64-,65-,66-,67+,68+,69+,70+,71+,72?,74-,82?,83?,84?/m1/s1

InChIKey

INTBFGWQZKLILS-IZFAQJFJSA-N

Smiles

Cc1c(cc2cc1Oc3cc(ccc3O)C(C(=O)NC4Cc5ccc(cc5)Oc6cc7cc(c6OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)Oc1ccc(cc1Cl)C(C1C(=O)NC(c3cc(cc(c3-c3cc(ccc3O)C(C(=O)N1)NC(=O)C7NC(=O)C2NC4=O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)OC)OC1C[C@H]([C@@H]([C@H](O1)C)O)N)N)O