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Depositor: KEGG
External ID: C12034

Molecular Weight	1793.10078 [g/mol]
Molecular Formula	C86H97Cl3N10O26
XLogP3-AA	1.5
H-Bond Donor	20
H-Bond Acceptor	29
Rotatable Bond Count	19
Tautomer Count	970
Exact Mass	1790.564106
MonoIsotopic Mass	1790.564106
Topological Polar Surface Area	561
Heavy Atom Count	125
Formal Charge	0
Complexity	3700
Isotope Atom Count	0
Defined Atom StereoCenter Count	22
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Canonical SMILES: CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)
C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC
(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)OC1CC(C(C(O1)C)O)(C)NCC1=CC=C(C=C1)C1=
CC=C(C=C1)Cl)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O
Isomeric SMILES: C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@H](C4=CC(=CC(=C4C5=
C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)[C@H]
([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O[C@H]9
[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)
NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N)O
InChI: InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-
20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59
(34-100)122-84)124-62-32-86(6,
76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-
56-21-16-43(25-50(56)89)72(123-61-31-85(5,
91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)
63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78
(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,
64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,
94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,
117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66+,67+,68-,69+,70+,71-,72+,
74+,75-,76-,84-,85-,86-/m0/s1
InChIKey: VHFGEBVPHAGQPI-MYYQHNLBSA-N

SID 14189   
CID 16129632   
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CAS: 171099-57-3