3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid

C154H66N14O44S — CID 58108023

IUPAC3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(=O)O)cc(N3C(=O)c5ccc6c7c(ccc(c57)C3=O)C(=O)N(c3cc(C(=O)O)cc(N5C(=O)c7ccc8c9c(ccc(c79)C5=O)C(=O)N(c5cc(C(=O)O)cc(N7C(=O)c9ccc%10c%11c(ccc(c9%11)C7=O)C(=O)N(c7cc(C(=O)O)cc(N9C(=O)c%11ccc%12c%13c(ccc(c%11%13)C9=O)C(=O)N(c9cc(C(=O)O)cc(N%11C(=O)c%13ccc%14c%15c(ccc(c%13%15)C%11=O)C(=O)N(c%11ccc(Oc%13ccc(N%15C(=O)c%16ccc%17c%18c(ccc(c%16%18)C%15=O)C(=O)N(C)C%17=O)cc%13S(=O)(=O)O)cc%11)C%14=O)c9)C%12=O)c7)C%10=O)c5)C8=O)c3)C6=O)c2)C4=O)c1
InChIInChI=1S/C154H66N14O44S/c1-56-37-57(149(197)198)39-65(38-56)158-127(175)83-16-18-87-112-88(19-17-84(110(83)112)128(158)176)132(180)160(131(87)179)67-41-59(151(201)202)43-69(51-67)162-135(183)91-24-26-95-116-96(27-25-92(114(91)116)136(162)184)140(188)164(139(95)187)71-45-61(153(205)206)47-73(53-71)166-143(191)99-32-34-103-120-104(35-33-100(118(99)120)144(166)192)148(196)168(147(103)195)75-49-62(154(207)208)48-74(54-75)167-145(193)101-30-28-97-117-98(29-31-102(119(101)117)146(167)194)142(190)165(141(97)189)72-46-60(152(203)204)44-70(52-72)163-137(185)93-22-20-89-113-90(21-23-94(115(93)113)138(163)186)134(182)161(133(89)181)68-42-58(150(199)200)40-66(50-68)159-129(177)85-14-12-79-109-80(13-15-86(111(85)109)130(159)178)124(172)156(123(79)171)63-3-6-76(7-4-63)212-105-36-5-64(55-106(105)213(209,210)211)157-125(173)81-10-8-77-107-78(122(170)155(2)121(77)169)9-11-82(108(81)107)126(157)174/h3-55H,1-2H3,(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210,211)
InChIKeyZOQRFQYXRGIWLI-UHFFFAOYSA-N
MW2848.34 g/mol
LogP18.93
Rot. Bonds22

About 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid

3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid (PubChem CID 58108023) has the molecular formula C154H66N14O44S and a molecular weight of 2848.34 g/mol. Its IUPAC name is 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid
PubChem CID58108023
Molecular FormulaC154H66N14O44S
Molecular Weight2848.34 g/mol
Exact Mass2846.31
IUPAC Name3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(=O)O)cc(N3C(=O)c5ccc6c7c(ccc(c57)C3=O)C(=O)N(c3cc(C(=O)O)cc(N5C(=O)c7ccc8c9c(ccc(c79)C5=O)C(=O)N(c5cc(C(=O)O)cc(N7C(=O)c9ccc%10c%11c(ccc(c9%11)C7=O)C(=O)N(c7cc(C(=O)O)cc(N9C(=O)c%11ccc%12c%13c(ccc(c%11%13)C9=O)C(=O)N(c9cc(C(=O)O)cc(N%11C(=O)c%13ccc%14c%15c(ccc(c%13%15)C%11=O)C(=O)N(c%11ccc(Oc%13ccc(N%15C(=O)c%16ccc%17c%18c(ccc(c%16%18)C%15=O)C(=O)N(C)C%17=O)cc%13S(=O)(=O)O)cc%11)C%14=O)c9)C%12=O)c7)C%10=O)c5)C8=O)c3)C6=O)c2)C4=O)c1
InChIInChI=1S/C154H66N14O44S/c1-56-37-57(149(197)198)39-65(38-56)158-127(175)83-16-18-87-112-88(19-17-84(110(83)112)128(158)176)132(180)160(131(87)179)67-41-59(151(201)202)43-69(51-67)162-135(183)91-24-26-95-116-96(27-25-92(114(91)116)136(162)184)140(188)164(139(95)187)71-45-61(153(205)206)47-73(53-71)166-143(191)99-32-34-103-120-104(35-33-100(118(99)120)144(166)192)148(196)168(147(103)195)75-49-62(154(207)208)48-74(54-75)167-145(193)101-30-28-97-117-98(29-31-102(119(101)117)146(167)194)142(190)165(141(97)189)72-46-60(152(203)204)44-70(52-72)163-137(185)93-22-20-89-113-90(21-23-94(115(93)113)138(163)186)134(182)161(133(89)181)68-42-58(150(199)200)40-66(50-68)159-129(177)85-14-12-79-109-80(13-15-86(111(85)109)130(159)178)124(172)156(123(79)171)63-3-6-76(7-4-63)212-105-36-5-64(55-106(105)213(209,210)211)157-125(173)81-10-8-77-107-78(122(170)155(2)121(77)169)9-11-82(108(81)107)126(157)174/h3-55H,1-2H3,(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210,211)
InChIKeyZOQRFQYXRGIWLI-UHFFFAOYSA-N
XLogP18.93
TPSA810.72 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002848.34
LogP ≤ 518.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid?
The IUPAC name of 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid (CID 58108023) is 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid?
The canonical SMILES for 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2cc(C(=O)O)cc(N3C(=O)c5ccc6c7c(ccc(c57)C3=O)C(=O)N(c3cc(C(=O)O)cc(N5C(=O)c7ccc8c9c(ccc(c79)C5=O)C(=O)N(c5cc(C(=O)O)cc(N7C(=O)c9ccc%10c%11c(ccc(c9%11)C7=O)C(=O)N(c7cc(C(=O)O)cc(N9C(=O)c%11ccc%12c%13c(ccc(c%11%13)C9=O)C(=O)N(c9cc(C(=O)O)cc(N%11C(=O)c%13ccc%14c%15c(ccc(c%13%15)C%11=O)C(=O)N(c%11ccc(Oc%13ccc(N%15C(=O)c%16ccc%17c%18c(ccc(c%16%18)C%15=O)C(=O)N(C)C%17=O)cc%13S(=O)(=O)O)cc%11)C%14=O)c9)C%12=O)c7)C%10=O)c5)C8=O)c3)C6=O)c2)C4=O)c1.
What is the InChIKey of 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid?
The InChIKey is ZOQRFQYXRGIWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H66N14O44S/c1-56-37-57(149(197)198)39-65(38-56)158-127(175)83-16-18-87-112-88(19-17-84(110(83)112)128(158)176)132(180)160(131(87)179)67-41-59(151(201)202)43-69(51-67)162-135(183)91-24-26-95-116-96(27-25-92(114(91)116)136(162)184)140(188)164(139(95)187)71-45-61(153(205)206)47-73(53-71)166-143(191)99-32-34-103-120-104(35-33-100(118(99)120)144(166)192)148(196)168(147(103)195)75-49-62(154(207)208)48-74(54-75)167-145(193)101-30-28-97-117-98(29-31-102(119(101)117)146(167)194)142(190)165(141(97)189)72-46-60(152(203)204)44-70(52-72)163-137(185)93-22-20-89-113-90(21-23-94(115(93)113)138(163)186)134(182)161(133(89)181)68-42-58(150(199)200)40-66(50-68)159-129(177)85-14-12-79-109-80(13-15-86(111(85)109)130(159)178)124(172)156(123(79)171)63-3-6-76(7-4-63)212-105-36-5-64(55-106(105)213(209,210)211)157-125(173)81-10-8-77-107-78(122(170)155(2)121(77)169)9-11-82(108(81)107)126(157)174/h3-55H,1-2H3,(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210,211).
What are the key properties of 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid?
3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid has a molecular weight of 2848.34 g/mol, XLogP of 18.93, 22 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[4-[4-(13-methyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-2-sulfophenoxy]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-methylbenzoic acid is sourced from PubChem (CID 58108023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).