3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-(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-[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]benzoic acid

C153H64N14O44S — CID 88980160

IUPAC3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-(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-[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]benzoic acid
SMILESCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(Oc2ccc(-c4cc(C(=O)O)cc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(c5cc(C(=O)O)cc(N6C(=O)c8ccc9c%10c(ccc(c8%10)C6=O)C(=O)N(c6cc(C(=O)O)cc(N8C(=O)c%10ccc%11c%12c(ccc(c%10%12)C8=O)C(=O)N(c8cc(C(=O)O)cc(N%10C(=O)c%12ccc%13c%14c(ccc(c%12%14)C%10=O)C(=O)N(c%10cc(C(=O)O)cc(N%12C(=O)c%14ccc%15c%16c(ccc(c%14%16)C%12=O)C(=O)N(c%12cc(C(=O)O)cc(N%14C(=O)c%16ccc%17c%18c(ccc(c%16%18)C%14=O)C(=O)NC%17=O)c%12)C%15=O)c%10)C%13=O)c8)C%11=O)c6)C9=O)c5)C7=O)c4)cc2)c(S(=O)(=O)O)c1)C3=O
InChIInChI=1S/C153H64N14O44S/c1-155-122(170)78-11-13-82-109-83(14-12-79(107(78)109)123(155)171)125(173)156(124(82)172)63-4-35-104(105(54-63)212(208,209)210)211-75-5-2-55(3-6-75)56-36-57(148(196)197)38-64(37-56)157-126(174)84-15-17-86-111-87(18-16-85(110(84)111)127(157)175)131(179)160(130(86)178)67-41-59(150(200)201)42-68(50-67)161-134(182)92-23-25-94-115-95(26-24-93(114(92)115)135(161)183)139(187)164(138(94)186)71-45-61(152(204)205)46-72(52-71)165-142(190)100-31-33-102-119-103(34-32-101(118(100)119)143(165)191)147(195)167(146(102)194)74-48-62(153(206)207)47-73(53-74)166-144(192)98-29-27-96-116-97(28-30-99(117(98)116)145(166)193)141(189)163(140(96)188)70-44-60(151(202)203)43-69(51-70)162-136(184)90-21-19-88-112-89(20-22-91(113(90)112)137(162)185)133(181)159(132(88)180)66-40-58(149(198)199)39-65(49-66)158-128(176)80-9-7-76-106-77(121(169)154-120(76)168)8-10-81(108(80)106)129(158)177/h2-54H,1H3,(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,154,168,169)(H,208,209,210)
InChIKeyKLOPXZBDXJAUEP-UHFFFAOYSA-N
MW2834.32 g/mol
LogP18.37
Rot. Bonds22

About 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-(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-[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]benzoic acid

3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-(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-[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]benzoic acid (PubChem CID 88980160) has the molecular formula C153H64N14O44S and a molecular weight of 2834.32 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-(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-[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]benzoic 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-(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-[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]benzoic acid
PubChem CID88980160
Molecular FormulaC153H64N14O44S
Molecular Weight2834.32 g/mol
Exact Mass2832.29
IUPAC Name3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-(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-[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]benzoic acid
SMILESCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(Oc2ccc(-c4cc(C(=O)O)cc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(c5cc(C(=O)O)cc(N6C(=O)c8ccc9c%10c(ccc(c8%10)C6=O)C(=O)N(c6cc(C(=O)O)cc(N8C(=O)c%10ccc%11c%12c(ccc(c%10%12)C8=O)C(=O)N(c8cc(C(=O)O)cc(N%10C(=O)c%12ccc%13c%14c(ccc(c%12%14)C%10=O)C(=O)N(c%10cc(C(=O)O)cc(N%12C(=O)c%14ccc%15c%16c(ccc(c%14%16)C%12=O)C(=O)N(c%12cc(C(=O)O)cc(N%14C(=O)c%16ccc%17c%18c(ccc(c%16%18)C%14=O)C(=O)NC%17=O)c%12)C%15=O)c%10)C%13=O)c8)C%11=O)c6)C9=O)c5)C7=O)c4)cc2)c(S(=O)(=O)O)c1)C3=O
InChIInChI=1S/C153H64N14O44S/c1-155-122(170)78-11-13-82-109-83(14-12-79(107(78)109)123(155)171)125(173)156(124(82)172)63-4-35-104(105(54-63)212(208,209)210)211-75-5-2-55(3-6-75)56-36-57(148(196)197)38-64(37-56)157-126(174)84-15-17-86-111-87(18-16-85(110(84)111)127(157)175)131(179)160(130(86)178)67-41-59(150(200)201)42-68(50-67)161-134(182)92-23-25-94-115-95(26-24-93(114(92)115)135(161)183)139(187)164(138(94)186)71-45-61(152(204)205)46-72(52-71)165-142(190)100-31-33-102-119-103(34-32-101(118(100)119)143(165)191)147(195)167(146(102)194)74-48-62(153(206)207)47-73(53-74)166-144(192)98-29-27-96-116-97(28-30-99(117(98)116)145(166)193)141(189)163(140(96)188)70-44-60(151(202)203)43-69(51-70)162-136(184)90-21-19-88-112-89(20-22-91(113(90)112)137(162)185)133(181)159(132(88)180)66-40-58(149(198)199)39-65(49-66)158-128(176)80-9-7-76-106-77(121(169)154-120(76)168)8-10-81(108(80)106)129(158)177/h2-54H,1H3,(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,154,168,169)(H,208,209,210)
InChIKeyKLOPXZBDXJAUEP-UHFFFAOYSA-N
XLogP18.37
TPSA819.51 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds22
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002834.32
LogP ≤ 518.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Analyze 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-(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-[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]benzoic 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-(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-[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]benzoic 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-(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-[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]benzoic acid (CID 88980160) is 3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-(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-[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]benzoic 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-(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-[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]benzoic 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-(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-[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]benzoic acid is CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(Oc2ccc(-c4cc(C(=O)O)cc(N5C(=O)c6ccc7c8c(ccc(c68)C5=O)C(=O)N(c5cc(C(=O)O)cc(N6C(=O)c8ccc9c%10c(ccc(c8%10)C6=O)C(=O)N(c6cc(C(=O)O)cc(N8C(=O)c%10ccc%11c%12c(ccc(c%10%12)C8=O)C(=O)N(c8cc(C(=O)O)cc(N%10C(=O)c%12ccc%13c%14c(ccc(c%12%14)C%10=O)C(=O)N(c%10cc(C(=O)O)cc(N%12C(=O)c%14ccc%15c%16c(ccc(c%14%16)C%12=O)C(=O)N(c%12cc(C(=O)O)cc(N%14C(=O)c%16ccc%17c%18c(ccc(c%16%18)C%14=O)C(=O)NC%17=O)c%12)C%15=O)c%10)C%13=O)c8)C%11=O)c6)C9=O)c5)C7=O)c4)cc2)c(S(=O)(=O)O)c1)C3=O.
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-(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-[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]benzoic acid?
The InChIKey is KLOPXZBDXJAUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C153H64N14O44S/c1-155-122(170)78-11-13-82-109-83(14-12-79(107(78)109)123(155)171)125(173)156(124(82)172)63-4-35-104(105(54-63)212(208,209)210)211-75-5-2-55(3-6-75)56-36-57(148(196)197)38-64(37-56)157-126(174)84-15-17-86-111-87(18-16-85(110(84)111)127(157)175)131(179)160(130(86)178)67-41-59(150(200)201)42-68(50-67)161-134(182)92-23-25-94-115-95(26-24-93(114(92)115)135(161)183)139(187)164(138(94)186)71-45-61(152(204)205)46-72(52-71)165-142(190)100-31-33-102-119-103(34-32-101(118(100)119)143(165)191)147(195)167(146(102)194)74-48-62(153(206)207)47-73(53-74)166-144(192)98-29-27-96-116-97(28-30-99(117(98)116)145(166)193)141(189)163(140(96)188)70-44-60(151(202)203)43-69(51-70)162-136(184)90-21-19-88-112-89(20-22-91(113(90)112)137(162)185)133(181)159(132(88)180)66-40-58(149(198)199)39-65(49-66)158-128(176)80-9-7-76-106-77(121(169)154-120(76)168)8-10-81(108(80)106)129(158)177/h2-54H,1H3,(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,154,168,169)(H,208,209,210).
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-(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-[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]benzoic acid?
3-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-[13-[3-carboxy-5-(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-[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]benzoic acid has a molecular weight of 2834.32 g/mol, XLogP of 18.37, 22 rotatable bonds, 8 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-(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-[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]benzoic acid is sourced from PubChem (CID 88980160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).