CID 172986602

C212H252B2I2N20NaO54S6- — CID 172986602

IUPAC—
SMILES[B]OC(=O)C1=C([C@@H](S[C@H]2N1C(=O)[C@H]2CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)/C3=CSC(=N3)NC(=O)OC(C)(C)C)C)C[N+]4(CCCC4)CCNC(=O)C(=O)C5=CC(=C(C=C5)OCC6=CC=C(C=C6)OC)OCC7=CC=C(C=C7)OC.[B]OC(=O)C1=C([C@@H](S[C@H]2N1C(=O)[C@H]2CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)/C3=CSC(=N3)NC(=O)OC(C)(C)C)C)CI.[CH3-].C[C@H]1C(=C(N2[C@H](S1)[C@@H](C2=O)CC(=O)/C(=N\OC(C)(C)C(=O)[O-])/C3=CSC(=N3)N)C(=O)[O-])C[N+]4(CCCC4)CCNC(=O)C(=O)C5=CC(=C(C=C5)O)O.COC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)C(=O)CCCN3CCCC3)OCC4=CC=C(C=C4)OC.COC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)C(=O)CCCN3CCCC3)OCC4=CC=C(C=C4)OC.COC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)C(=O)O)OCC3=CC=C(C=C3)OC.C1CCN(C1)CCN.[Na+].[I-]
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
MW4435.00 g/mol
LogP—
Rot. Bonds96

About CID 172986602

CID 172986602 (PubChem CID 172986602) has the molecular formula C212H252B2I2N20NaO54S6- and a molecular weight of 4435.00 g/mol.

Molecular Properties

Compound NameCID 172986602
PubChem CID172986602
Molecular FormulaC212H252B2I2N20NaO54S6-
Molecular Weight4435.00 g/mol
Exact Mass4434.42
IUPAC Name—
SMILES[B]OC(=O)C1=C([C@@H](S[C@H]2N1C(=O)[C@H]2CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)/C3=CSC(=N3)NC(=O)OC(C)(C)C)C)C[N+]4(CCCC4)CCNC(=O)C(=O)C5=CC(=C(C=C5)OCC6=CC=C(C=C6)OC)OCC7=CC=C(C=C7)OC.[B]OC(=O)C1=C([C@@H](S[C@H]2N1C(=O)[C@H]2CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)/C3=CSC(=N3)NC(=O)OC(C)(C)C)C)CI.[CH3-].C[C@H]1C(=C(N2[C@H](S1)[C@@H](C2=O)CC(=O)/C(=N\OC(C)(C)C(=O)[O-])/C3=CSC(=N3)N)C(=O)[O-])C[N+]4(CCCC4)CCNC(=O)C(=O)C5=CC(=C(C=C5)O)O.COC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)C(=O)CCCN3CCCC3)OCC4=CC=C(C=C4)OC.COC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)C(=O)CCCN3CCCC3)OCC4=CC=C(C=C4)OC.COC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)C(=O)O)OCC3=CC=C(C=C3)OC.C1CCN(C1)CCN.[Na+].[I-]
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
XLogP—
TPSA1100.00 Ų
H-Bond Donors9
H-Bond Acceptors73
Rotatable Bonds96
Heavy Atoms297
Complexity6490

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004435.00
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1073

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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 [B]OC(=O)C1=C([C@@H](S[C@H]2N1C(=O)[C@H]2CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)/C3=CSC(=N3)NC(=O)OC(C)(C)C)C)C[N+]4(CCCC4)CCNC(=O)C(=O)C5=CC(=C(C=C5)OCC6=CC=C(C=C6)OC)OCC7=CC=C(C=C7)OC.[B]OC(=O)C1=C([C@@H](S[C@H]2N1C(=O)[C@H]2CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)/C3=CSC(=N3)NC(=O)OC(C)(C)C)C)CI.[CH3-].C[C@H]1C(=C(N2[C@H](S1)[C@@H](C2=O)CC(=O)/C(=N\OC(C)(C)C(=O)[O-])/C3=CSC(=N3)N)C(=O)[O-])C[N+]4(CCCC4)CCNC(=O)C(=O)C5=CC(=C(C=C5)O)O.COC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)C(=O)CCCN3CCCC3)OCC4=CC=C(C=C4)OC.COC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)C(=O)CCCN3CCCC3)OCC4=CC=C(C=C4)OC.COC1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)C(=O)O)OCC3=CC=C(C=C3)OC.C1CCN(C1)CCN.[Na+].[I-].
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 4435.00 g/mol, XLogP of not available, 96 rotatable bonds, 9 hydrogen bond donors, and 73 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).