Compound Summary for: CID 6338588

Molecular Formula: C124H185N9O207S36   Molecular Weight: 6268.0718   InChIKey: KOWXUYYCPOUQBH-UHFFFAOYSA-N
Compound Information
CID 6338588
Create Date: 2005-06-01
Deprecated compound

No substance information
Properties and Descriptors
Properties
Molecular Weight 6268.0718 [g/mol]
Molecular FormulaC124H185N9O207S36
XLogP3-AA-50
H-Bond Donor55
H-Bond Acceptor207
Rotatable Bond Count133
Exact Mass6265.41633
MonoIsotopic Mass6262.417179
Topological Polar Surface Area3530
Heavy Atom Count376
Formal Charge0
Complexity19300
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count88
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name2-[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-3,4-disulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
InChIInChI=1S/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)
InChIKeyKOWXUYYCPOUQBH-UHFFFAOYSA-N
Canonical SMILESCC(=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
Isomeric SMILESCC(=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