CID 172922704

C203H223B3Cl5N27O57S8 — CID 172922704

IUPAC—
SMILESCC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NCCCC(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.COc1ccc(COc2ccc(C(=O)NCC=O)c(Cl)c2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)NCCO)c(Cl)c2OCc2ccc(OC)cc2)cc1.[B]OC(=O)[C@@]1(N2CCN(/N=C/CCC(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3Cl)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.[B]OC(=O)[C@@]1(N2CCN(NCCCC(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3Cl)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1
InChIInChI=1S/C50H56BClN6O13S2.C50H54BClN6O13S2.C29H32ClN7O11S2.C25H26ClNO6.C25H24ClNO6.C24H31BN6O8S2/c2*1-29-54-36(27-72-29)41(55-71-49(5,6)45(62)69-48(2,3)4)38(60)24-35-43(61)56-28-50(46(63)70-51,73-44(35)56)57-22-23-58(47(57)64)53-21-9-10-37(59)34-19-20-39(67-25-30-11-15-32(65-7)16-12-30)42(40(34)52)68-26-31-13-17-33(66-8)18-14-31;1-28(2,24(43)44)48-34-20(15-11-49-26(31)33-15)18(40)10-14-22(42)35-12-29(25(45)46,50-23(14)35)36-8-9-37(27(36)47)32-7-3-4-16(38)13-5-6-17(39)21(41)19(13)30;2*1-30-19-7-3-17(4-8-19)15-32-22-12-11-21(25(29)27-13-14-28)23(26)24(22)33-16-18-5-9-20(31-2)10-6-18;1-12-27-14(10-40-12)16(28-39-23(5,6)19(34)37-22(2,3)4)15(32)9-13-17(33)29-11-24(20(35)38-25,41-18(13)29)30-7-8-31(26)21(30)36/h11-20,27,35,44,53H,9-10,21-26,28H2,1-8H3;11-21,27,35,44H,9-10,22-26,28H2,1-8H3;5-6,11,14,23,32,39,41H,3-4,7-10,12H2,1-2H3,(H2,31,33)(H,43,44)(H,45,46);3-12,28H,13-16H2,1-2H3,(H,27,29);3-12,14H,13,15-16H2,1-2H3,(H,27,29);10,13,18H,7-9,11,26H2,1-6H3/b55-41-;53-21+,55-41-;34-20-;;;28-16-/t2*35-,44-,50-;14-,23-,29-;;;13-,18-,24-/m111..1/s1
InChIKeyZNBLHXSLTVXFDA-VEHWAJEISA-N
MW4419.39 g/mol
LogP25.11
Rot. Bonds91

About CID 172922704

CID 172922704 (PubChem CID 172922704) has the molecular formula C203H223B3Cl5N27O57S8 and a molecular weight of 4419.39 g/mol.

Molecular Properties

Compound NameCID 172922704
PubChem CID172922704
Molecular FormulaC203H223B3Cl5N27O57S8
Molecular Weight4419.39 g/mol
Exact Mass4414.19
IUPAC Name—
SMILESCC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NCCCC(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.COc1ccc(COc2ccc(C(=O)NCC=O)c(Cl)c2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)NCCO)c(Cl)c2OCc2ccc(OC)cc2)cc1.[B]OC(=O)[C@@]1(N2CCN(/N=C/CCC(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3Cl)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.[B]OC(=O)[C@@]1(N2CCN(NCCCC(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3Cl)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1
InChIInChI=1S/C50H56BClN6O13S2.C50H54BClN6O13S2.C29H32ClN7O11S2.C25H26ClNO6.C25H24ClNO6.C24H31BN6O8S2/c2*1-29-54-36(27-72-29)41(55-71-49(5,6)45(62)69-48(2,3)4)38(60)24-35-43(61)56-28-50(46(63)70-51,73-44(35)56)57-22-23-58(47(57)64)53-21-9-10-37(59)34-19-20-39(67-25-30-11-15-32(65-7)16-12-30)42(40(34)52)68-26-31-13-17-33(66-8)18-14-31;1-28(2,24(43)44)48-34-20(15-11-49-26(31)33-15)18(40)10-14-22(42)35-12-29(25(45)46,50-23(14)35)36-8-9-37(27(36)47)32-7-3-4-16(38)13-5-6-17(39)21(41)19(13)30;2*1-30-19-7-3-17(4-8-19)15-32-22-12-11-21(25(29)27-13-14-28)23(26)24(22)33-16-18-5-9-20(31-2)10-6-18;1-12-27-14(10-40-12)16(28-39-23(5,6)19(34)37-22(2,3)4)15(32)9-13-17(33)29-11-24(20(35)38-25,41-18(13)29)30-7-8-31(26)21(30)36/h11-20,27,35,44,53H,9-10,21-26,28H2,1-8H3;11-21,27,35,44H,9-10,22-26,28H2,1-8H3;5-6,11,14,23,32,39,41H,3-4,7-10,12H2,1-2H3,(H2,31,33)(H,43,44)(H,45,46);3-12,28H,13-16H2,1-2H3,(H,27,29);3-12,14H,13,15-16H2,1-2H3,(H,27,29);10,13,18H,7-9,11,26H2,1-6H3/b55-41-;53-21+,55-41-;34-20-;;;28-16-/t2*35-,44-,50-;14-,23-,29-;;;13-,18-,24-/m111..1/s1
InChIKeyZNBLHXSLTVXFDA-VEHWAJEISA-N
XLogP25.11
TPSA1037.35 Ų
H-Bond Donors11
H-Bond Acceptors76
Rotatable Bonds91
Heavy Atoms303
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004419.39
LogP ≤ 525.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1076

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Frequently Asked Questions

What is the IUPAC name of CID 172922704?
The IUPAC name of CID 172922704 (CID 172922704) is not available.
What is the SMILES notation for CID 172922704?
The canonical SMILES for CID 172922704 is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C[C@@](C(=O)O)(N3CCN(NCCCC(=O)c4ccc(O)c(O)c4Cl)C3=O)S[C@H]12)c1csc(N)n1)C(=O)O.COc1ccc(COc2ccc(C(=O)NCC=O)c(Cl)c2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)NCCO)c(Cl)c2OCc2ccc(OC)cc2)cc1.[B]OC(=O)[C@@]1(N2CCN(/N=C/CCC(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3Cl)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.[B]OC(=O)[C@@]1(N2CCN(NCCCC(=O)c3ccc(OCc4ccc(OC)cc4)c(OCc4ccc(OC)cc4)c3Cl)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(C)n3)[C@H]2S1.
What is the InChIKey of CID 172922704?
The InChIKey is ZNBLHXSLTVXFDA-VEHWAJEISA-N. The full InChI is InChI=1S/C50H56BClN6O13S2.C50H54BClN6O13S2.C29H32ClN7O11S2.C25H26ClNO6.C25H24ClNO6.C24H31BN6O8S2/c2*1-29-54-36(27-72-29)41(55-71-49(5,6)45(62)69-48(2,3)4)38(60)24-35-43(61)56-28-50(46(63)70-51,73-44(35)56)57-22-23-58(47(57)64)53-21-9-10-37(59)34-19-20-39(67-25-30-11-15-32(65-7)16-12-30)42(40(34)52)68-26-31-13-17-33(66-8)18-14-31;1-28(2,24(43)44)48-34-20(15-11-49-26(31)33-15)18(40)10-14-22(42)35-12-29(25(45)46,50-23(14)35)36-8-9-37(27(36)47)32-7-3-4-16(38)13-5-6-17(39)21(41)19(13)30;2*1-30-19-7-3-17(4-8-19)15-32-22-12-11-21(25(29)27-13-14-28)23(26)24(22)33-16-18-5-9-20(31-2)10-6-18;1-12-27-14(10-40-12)16(28-39-23(5,6)19(34)37-22(2,3)4)15(32)9-13-17(33)29-11-24(20(35)38-25,41-18(13)29)30-7-8-31(26)21(30)36/h11-20,27,35,44,53H,9-10,21-26,28H2,1-8H3;11-21,27,35,44H,9-10,22-26,28H2,1-8H3;5-6,11,14,23,32,39,41H,3-4,7-10,12H2,1-2H3,(H2,31,33)(H,43,44)(H,45,46);3-12,28H,13-16H2,1-2H3,(H,27,29);3-12,14H,13,15-16H2,1-2H3,(H,27,29);10,13,18H,7-9,11,26H2,1-6H3/b55-41-;53-21+,55-41-;34-20-;;;28-16-/t2*35-,44-,50-;14-,23-,29-;;;13-,18-,24-/m111..1/s1.
What are the key properties of CID 172922704?
CID 172922704 has a molecular weight of 4419.39 g/mol, XLogP of 25.11, 91 rotatable bonds, 11 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172922704 is sourced from PubChem (CID 172922704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).