CID 172986602

C212H252B2I2N20NaO54S6- — CID 172986602

IUPAC—
SMILESCOc1ccc(COc2ccc(C(=O)C(=O)CCCN3CCCC3)cc2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)C(=O)CCCN3CCCC3)cc2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)C(=O)O)cc2OCc2ccc(OC)cc2)cc1.C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]1(CCNC(=O)C(=O)c2ccc(O)c(O)c2)CCCC1.NCCN1CCCC1.[B]OC(=O)C1=C(CI)[C@H](C)S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N12.[B]OC(=O)C1=C(C[N+]2(CCNC(=O)C(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)CCCC2)[C@H](C)S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N12.[CH3-].[I-].[Na+]
InChIInChI=1S/C58H69BN6O15S2.C33H38N6O11S2.2C31H35NO6.C28H36BIN4O9S2.C24H22O7.C6H14N2.CH3.HI.Na/c1-34-41(30-65(25-12-13-26-65)27-24-60-49(68)48(67)37-18-23-44(75-31-35-14-19-38(73-10)20-15-35)45(28-37)76-32-36-16-21-39(74-11)22-17-36)47(52(70)79-59)64-50(69)40(51(64)82-34)29-43(66)46(63-80-58(8,9)53(71)77-56(2,3)4)42-33-81-54(61-42)62-55(72)78-57(5,6)7;1-16-19(14-39(9-4-5-10-39)11-8-35-27(44)26(43)17-6-7-21(40)22(41)12-17)25(30(46)47)38-28(45)18(29(38)52-16)13-23(42)24(20-15-51-32(34)36-20)37-50-33(2,3)31(48)49;2*1-35-26-12-7-23(8-13-26)21-37-29-16-11-25(31(34)28(33)6-5-19-32-17-3-4-18-32)20-30(29)38-22-24-9-14-27(36-2)15-10-24;1-13-15(11-30)19(22(37)42-29)34-20(36)14(21(34)45-13)10-17(35)18(33-43-28(8,9)23(38)40-26(2,3)4)16-12-44-24(31-16)32-25(39)41-27(5,6)7;1-28-19-8-3-16(4-9-19)14-30-21-12-7-18(23(25)24(26)27)13-22(21)31-15-17-5-10-20(29-2)11-6-17;7-3-6-8-4-1-2-5-8;;;/h14-23,28,33-34,40,51H,12-13,24-27,29-32H2,1-11H3,(H-,60,61,62,68,72);6-7,12,15-16,18,29H,4-5,8-11,13-14H2,1-3H3,(H6-,34,35,36,37,40,41,42,43,44,46,47,48,49);2*7-16,20H,3-6,17-19,21-22H2,1-2H3;12-14,21H,10-11H2,1-9H3,(H,31,32,39);3-13H,14-15H2,1-2H3,(H,26,27);1-7H2;1H3;1H;/q;;;;;;;-1;;+1/p-1/b63-46-;;;;33-18-;;;;;/t34-,40+,51+;16-,18+,29+;;;13-,14+,21+;;;;;/m00..0...../s1
InChIKeyVKHBZGJYSJNPSH-FYXKXILFSA-M
MW4435.26 g/mol
LogP20.89
Rot. Bonds89

About CID 172986602

CID 172986602 (PubChem CID 172986602) has the molecular formula C212H252B2I2N20NaO54S6- and a molecular weight of 4435.26 g/mol.

Molecular Properties

Compound NameCID 172986602
PubChem CID172986602
Molecular FormulaC212H252B2I2N20NaO54S6-
Molecular Weight4435.26 g/mol
Exact Mass4432.41
IUPAC Name—
SMILESCOc1ccc(COc2ccc(C(=O)C(=O)CCCN3CCCC3)cc2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)C(=O)CCCN3CCCC3)cc2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)C(=O)O)cc2OCc2ccc(OC)cc2)cc1.C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]1(CCNC(=O)C(=O)c2ccc(O)c(O)c2)CCCC1.NCCN1CCCC1.[B]OC(=O)C1=C(CI)[C@H](C)S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N12.[B]OC(=O)C1=C(C[N+]2(CCNC(=O)C(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)CCCC2)[C@H](C)S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N12.[CH3-].[I-].[Na+]
InChIInChI=1S/C58H69BN6O15S2.C33H38N6O11S2.2C31H35NO6.C28H36BIN4O9S2.C24H22O7.C6H14N2.CH3.HI.Na/c1-34-41(30-65(25-12-13-26-65)27-24-60-49(68)48(67)37-18-23-44(75-31-35-14-19-38(73-10)20-15-35)45(28-37)76-32-36-16-21-39(74-11)22-17-36)47(52(70)79-59)64-50(69)40(51(64)82-34)29-43(66)46(63-80-58(8,9)53(71)77-56(2,3)4)42-33-81-54(61-42)62-55(72)78-57(5,6)7;1-16-19(14-39(9-4-5-10-39)11-8-35-27(44)26(43)17-6-7-21(40)22(41)12-17)25(30(46)47)38-28(45)18(29(38)52-16)13-23(42)24(20-15-51-32(34)36-20)37-50-33(2,3)31(48)49;2*1-35-26-12-7-23(8-13-26)21-37-29-16-11-25(31(34)28(33)6-5-19-32-17-3-4-18-32)20-30(29)38-22-24-9-14-27(36-2)15-10-24;1-13-15(11-30)19(22(37)42-29)34-20(36)14(21(34)45-13)10-17(35)18(33-43-28(8,9)23(38)40-26(2,3)4)16-12-44-24(31-16)32-25(39)41-27(5,6)7;1-28-19-8-3-16(4-9-19)14-30-21-12-7-18(23(25)24(26)27)13-22(21)31-15-17-5-10-20(29-2)11-6-17;7-3-6-8-4-1-2-5-8;;;/h14-23,28,33-34,40,51H,12-13,24-27,29-32H2,1-11H3,(H-,60,61,62,68,72);6-7,12,15-16,18,29H,4-5,8-11,13-14H2,1-3H3,(H6-,34,35,36,37,40,41,42,43,44,46,47,48,49);2*7-16,20H,3-6,17-19,21-22H2,1-2H3;12-14,21H,10-11H2,1-9H3,(H,31,32,39);3-13H,14-15H2,1-2H3,(H,26,27);1-7H2;1H3;1H;/q;;;;;;;-1;;+1/p-1/b63-46-;;;;33-18-;;;;;/t34-,40+,51+;16-,18+,29+;;;13-,14+,21+;;;;;/m00..0...../s1
InChIKeyVKHBZGJYSJNPSH-FYXKXILFSA-M
XLogP20.89
TPSA942.59 Ų
H-Bond Donors9
H-Bond Acceptors70
Rotatable Bonds89
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004435.26
LogP ≤ 520.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1070

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Related Compounds

(4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172959494
(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172955173
disodium;(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[(4-chloro-5,6-dihydroxy-1,3-dioxoisoindol-2-yl)amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[(8-chloro-6,7-dihydroxy-1,4-dioxo-3H-phthalazin-2-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;bis(2-(1-azabicyclo[2.2.2]octan-4-ylmethylamino)-4-chloro-5,6-bis[(4-methoxyphenyl)methoxy]isoindole-1,3-dione);bis(3-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-8-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-2H-phthalazine-1,4-dione);1-azabicyclo[2.2.2]octan-4-ylmethylhydrazine;carbanide;4-chloro-5,6-bis[(4-methoxyphenyl)methoxy]-2-benzofuran-1,3-dione;methane;(4-methoxyphenyl)methyl (4S,6R,7R)-3-(iodomethyl)-4-methyl-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;molecular chlorine
CID 172960110
(4-methoxyphenyl)methyl 3-[[1-[2-[(3,4-dihydroxyphenyl)carbamoylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3Z)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58373818
tert-butyl 2-[(Z)-[3-[(6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
CID 172937804
(4-methoxyphenyl)methyl 3-[[1-[4-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-oxobutyl]pyrrolidin-1-ium-1-yl]methyl]-7-[(3E)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 123326148
(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[4-[[[2-(3,4-dihydroxyphenyl)-2-oxoacetyl]amino]methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172981848
(4-methoxyphenyl)methyl (6R,7R)-3-[[1-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]carbamothioylamino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-7-[[(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 166676741
7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-[(3,4-dihydroxybenzoyl)amino]ethyl]piperidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172951985
(4S,6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[[1-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethyl]pyrrolidin-1-ium-1-yl]methyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172941177
sodium (4S,6R,7R)-3-[[(8aS)-2-(3-chloro-4,5-dihydroxybenzoyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172958257
sodium (4S,6R,7R)-3-[[(3aS,6aR)-2-(3-fluoro-4,5-dihydroxybenzoyl)-5-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium-5-yl]methyl]-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxylatopropan-2-yloxyimino)-2-oxopropyl]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172916821

Frequently Asked Questions

What is the IUPAC name of CID 172986602?
The IUPAC name of CID 172986602 (CID 172986602) is not available.
What is the SMILES notation for CID 172986602?
The canonical SMILES for CID 172986602 is COc1ccc(COc2ccc(C(=O)C(=O)CCCN3CCCC3)cc2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)C(=O)CCCN3CCCC3)cc2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)C(=O)O)cc2OCc2ccc(OC)cc2)cc1.C[C@@H]1S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)C(=O)N2C(C(=O)[O-])=C1C[N+]1(CCNC(=O)C(=O)c2ccc(O)c(O)c2)CCCC1.NCCN1CCCC1.[B]OC(=O)C1=C(CI)[C@H](C)S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N12.[B]OC(=O)C1=C(C[N+]2(CCNC(=O)C(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3)CCCC2)[C@H](C)S[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N12.[CH3-].[I-].[Na+].
What is the InChIKey of CID 172986602?
The InChIKey is VKHBZGJYSJNPSH-FYXKXILFSA-M. The full InChI is InChI=1S/C58H69BN6O15S2.C33H38N6O11S2.2C31H35NO6.C28H36BIN4O9S2.C24H22O7.C6H14N2.CH3.HI.Na/c1-34-41(30-65(25-12-13-26-65)27-24-60-49(68)48(67)37-18-23-44(75-31-35-14-19-38(73-10)20-15-35)45(28-37)76-32-36-16-21-39(74-11)22-17-36)47(52(70)79-59)64-50(69)40(51(64)82-34)29-43(66)46(63-80-58(8,9)53(71)77-56(2,3)4)42-33-81-54(61-42)62-55(72)78-57(5,6)7;1-16-19(14-39(9-4-5-10-39)11-8-35-27(44)26(43)17-6-7-21(40)22(41)12-17)25(30(46)47)38-28(45)18(29(38)52-16)13-23(42)24(20-15-51-32(34)36-20)37-50-33(2,3)31(48)49;2*1-35-26-12-7-23(8-13-26)21-37-29-16-11-25(31(34)28(33)6-5-19-32-17-3-4-18-32)20-30(29)38-22-24-9-14-27(36-2)15-10-24;1-13-15(11-30)19(22(37)42-29)34-20(36)14(21(34)45-13)10-17(35)18(33-43-28(8,9)23(38)40-26(2,3)4)16-12-44-24(31-16)32-25(39)41-27(5,6)7;1-28-19-8-3-16(4-9-19)14-30-21-12-7-18(23(25)24(26)27)13-22(21)31-15-17-5-10-20(29-2)11-6-17;7-3-6-8-4-1-2-5-8;;;/h14-23,28,33-34,40,51H,12-13,24-27,29-32H2,1-11H3,(H-,60,61,62,68,72);6-7,12,15-16,18,29H,4-5,8-11,13-14H2,1-3H3,(H6-,34,35,36,37,40,41,42,43,44,46,47,48,49);2*7-16,20H,3-6,17-19,21-22H2,1-2H3;12-14,21H,10-11H2,1-9H3,(H,31,32,39);3-13H,14-15H2,1-2H3,(H,26,27);1-7H2;1H3;1H;/q;;;;;;;-1;;+1/p-1/b63-46-;;;;33-18-;;;;;/t34-,40+,51+;16-,18+,29+;;;13-,14+,21+;;;;;/m00..0...../s1.
What are the key properties of CID 172986602?
CID 172986602 has a molecular weight of 4435.26 g/mol, XLogP of 20.89, 89 rotatable bonds, 9 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172986602 is sourced from PubChem (CID 172986602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).