Molecular Weight	6268.0718 [g/mol]
Molecular Formula	C124H185N9O207S36
XLogP	-71
H-Bond Donor	55
H-Bond Acceptor	207
Rotatable Bond Count	133
Tautomer Count	512
Exact Mass	6265.41632
MonoIsotopic Mass	6262.417169
Topological Polar Surface Area	3230
Heavy Atom Count	376
Formal Charge	0
Complexity	19300
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	88
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

IUPAC Name: 6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-
[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[2-[6-[2-[6-[3-acetamido-2-
hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,
5-disulfooxyoxan-3-yl]oxy-3-formamido-5-sulfooxy-6-(sulfooxymethyl)oxan-
4-yl]oxy-2-carboxy-4,
5-disulfooxyoxan-3-yl]oxy-3-formamido-5-sulfooxy-6-(sulfooxymethyl)oxan-
4-yl]oxy-2-carboxy-4,
5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-
carboxy-4,
5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-
carboxy-4,
5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-
carboxy-4,
5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-
carboxy-4,
5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-
carboxy-4,
5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,
5-disulfooxy-5,6-dihydro-4H-pyran-2-carboxylic acid
Canonical SMILES: CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C
(C(C(O3)COS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS
(=O)(=O)O)OS(=O)(=O)O)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)COS(=O)(=O)O)OS
(=O)(=O)O)OC8C(C(C(C(O8)C(=O)O)OC9C(C(C(C(O9)COS(=O)(=O)O)OS(=O)(=O)O)
OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C
(O1)C(=O)O)OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)
OC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C
(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC1C(C(C=C(O1)C(=O)O)OS(=O)(=O)O)OS(=O)(=O)
O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)
C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)
(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)OS(=O)(=O)O)NC=O)OS(=O)(=O)O)OS(=
O)(=O)O)NC=O)OS(=O)(=O)O)OS(=O)(=O)O
InChI: InChI=1/C124H185N9O207S36/c1-20(136)127-38-57(47(315-351(192,
193)194)29(279-107(38)161)9-270-341(162,163)164)289-117-90(333-369(246,
247)248)74(325-361(222,
223)224)66(82(306-117)99(145)146)298-108-39(125-18-134)58(48(316-352
(195,196)197)30(281-108)10-271-342(165,166)167)290-118-91(334-370(249,
250)251)75(326-362(225,
226)227)67(83(307-118)100(147)148)299-109-40(126-19-135)59(49(317-353
(198,199)200)31(282-109)11-272-343(168,169)170)291-119-92(335-371(252,
253)254)76(327-363(228,
229)230)68(84(308-119)101(149)150)301-111-42(129-22(3)138)61(51(319-355
(204,205)206)33(284-111)13-274-345(174,175)176)293-121-94(337-373(258,
259)260)78(329-365(234,
235)236)70(86(310-121)103(153)154)303-113-44(131-24(5)140)63(53(321-357
(210,211)212)35(286-113)15-276-347(180,181)182)295-123-96(339-375(264,
265)266)80(331-367(240,
241)242)72(88(312-123)105(157)158)305-115-46(133-26(7)142)65(55(323-359
(216,217)218)37(288-115)17-278-349(186,187)188)297-124-97(340-376(267,
268)269)81(332-368(243,
244)245)73(89(313-124)106(159)160)304-114-45(132-25(6)141)64(54(322-358
(213,214)215)36(287-114)16-277-348(183,184)185)296-122-95(338-374(261,
262)263)79(330-366(237,
238)239)71(87(311-122)104(155)156)302-112-43(130-23(4)139)62(52(320-356
(207,208)209)34(285-112)14-275-346(177,178)179)294-120-93(336-372(255,
256)257)77(328-364(231,
232)233)69(85(309-120)102(151)152)300-110-41(128-21(2)137)60(50(318-354
(201,202)203)32(283-110)12-273-344(171,172)173)292-116-56(324-360(219,
220)221)27(314-350(189,190)191)8-28(280-116)98(143)144/h8,18-19,27,
29-97,107-124,161H,9-17H2,1-7H3,(H,125,134)(H,126,135)(H,127,136)(H,128,
137)(H,129,138)(H,130,139)(H,131,140)(H,132,141)(H,133,142)(H,143,
144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,
156)(H,157,158)(H,159,160)(H,162,163,164)(H,165,166,167)(H,168,169,
170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,
184,185)(H,186,187,188)(H,189,190,191)(H,192,193,194)(H,195,196,197)(H,
198,199,200)(H,201,202,203)(H,204,205,206)(H,207,208,209)(H,210,211,
212)(H,213,214,215)(H,216,217,218)(H,219,220,221)(H,222,223,224)(H,225,
226,227)(H,228,229,230)(H,231,232,233)(H,234,235,236)(H,237,238,239)(H,
240,241,242)(H,243,244,245)(H,246,247,248)(H,249,250,251)(H,252,253,
254)(H,255,256,257)(H,258,259,260)(H,261,262,263)(H,264,265,266)(H,267,
268,269)/f/h125-133,143,145,147,149,151,153,155,157,159,162,165,168,171,
174,177,180,183,186,189,192,195,198,201,204,207,210,213,216,219,222,225,
228,231,234,237,240,243,246,249,252,255,258,261,264,267H

CID: 6338588   Deprecated Compound

No Substance Information