59865-16-6
ISOCYCLOSPORIN A
Name
ISOCYCLOSPORIN A
Formula
C62 H111 N11 O12
MolWeight
1202.62
1Identification
【Name】
ISOCYCLOSPORIN A
【CAS】
【MDL】
MFCD11111450
【English Synonyms】
【Formula】
C62 H111 N11 O12
【MolWeight】
1202.62
【Inchi】
InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52-50(63-18)56(78)66-43(26-2)58(80)68(19)33-48(74)69(20)44(29-34(3)4)55(77)67-49(38(11)12)61(83)70(21)45(30-35(5)6)54(76)64-41(16)53(75)65-42(17)57(79)71(22)46(31-36(7)8)59(81)72(23)47(32-37(9)10)60(82)73(24)51(39(13)14)62(84)85-52/h25,27,34-47,49-52,63H,26,28-33H2,1-24H3,(H,64,76)(H,65,75)(H,66,78)(H,67,77)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52?/m1/s1
【InChIKey】
InChIKey=QEKLELUAISGHEL-NNDZDONXSA-N
【SMILES】
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)OC([C@@H](C(=O)N1)NC)[C@H](C)C/C=C/C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:5
H bond acceptor:23
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
ISOCYCLOSPORIN A.cml
Quick Release
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