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Substance Name: Grammistin C
RN: 9047-00-1
UNII: 846L1PCR95
InChIKey: QFTPCWDYAQEDKY-VOXVTWMBSA-N

Molecular Weight

  • 2758.3597
 
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Names and Synonyms

Name of Substance

  • Grammistin C

Synonym

  • UNII-846L1PCR95

Systematic Name

  • Grammistin C

Registry Numbers

CAS Registry Number

  • 9047-00-1

FDA UNII

  • 846L1PCR95

System Generated Number

  • 0009047001

Structure Descriptors

InChI

1S/C127H213N35O31S/c1-22-70(15)103(161-114(180)82(35-26-29-46-128)146-97(167)61-140-111(177)89(52-65(5)6)158-125(191)104(71(16)23-2)162-116(182)84(37-28-31-48-130)151-112(178)85(38-32-49-136-127(134)135)152-121(187)93(155-109(175)80(131)57-96(133)166)56-77-58-137-81-34-25-24-33-79(77)81)124(190)145-75(20)108(174)150-83(36-27-30-47-129)115(181)159-101(68(11)12)123(189)144-74(19)107(173)142-72(17)105(171)138-59-98(168)147-90(53-66(7)8)119(185)156-88(51-64(3)4)110(176)141-62-100(170)149-94(63-163)122(188)154-87(45-50-194-21)113(179)157-91(54-67(9)10)118(184)143-73(18)106(172)139-60-99(169)148-92(55-76-39-41-78(164)42-40-76)120(186)153-86(43-44-95(132)165)117(183)160-102(69(13)14)126(192)193/h24-25,33-34,39-42,58,64-75,80,82-94,101-104,137,163-164H,22-23,26-32,35-38,43-57,59-63,128-131H2,1-21H3,(H2,132,165)(H2,133,166)(H,138,171)(H,139,172)(H,140,177)(H,141,176)(H,142,173)(H,143,184)(H,144,189)(H,145,190)(H,146,167)(H,147,168)(H,148,169)(H,149,170)(H,150,174)(H,151,178)(H,152,187)(H,153,186)(H,154,188)(H,155,175)(H,156,185)(H,157,179)(H,158,191)(H,159,181)(H,160,183)(H,161,180)(H,162,182)(H,192,193)(H4,134,135,136)/t70-,71-,72-,73-,74-,75-,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-/m0/s1

InChIKey

QFTPCWDYAQEDKY-VOXVTWMBSA-N

Smiles

CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(=O)N)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O