CID 172965906

C203H223B3Cl5N27O57S8 — CID 172965906

IUPAC—
SMILESCC(C)(O/N=C(\C(=O)CC1C(=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(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(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(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-MDSZQLORSA-N
MW4419.39 g/mol
LogP25.11
Rot. Bonds91

About CID 172965906

CID 172965906 (PubChem CID 172965906) has the molecular formula C203H223B3Cl5N27O57S8 and a molecular weight of 4419.39 g/mol.

Molecular Properties

Compound NameCID 172965906
PubChem CID172965906
Molecular FormulaC203H223B3Cl5N27O57S8
Molecular Weight4419.39 g/mol
Exact Mass4414.19
IUPAC Name—
SMILESCC(C)(O/N=C(\C(=O)CC1C(=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(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(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(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-MDSZQLORSA-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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Related Compounds

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CID 172959494

Frequently Asked Questions

What is the IUPAC name of CID 172965906?
The IUPAC name of CID 172965906 (CID 172965906) is not available.
What is the SMILES notation for CID 172965906?
The canonical SMILES for CID 172965906 is CC(C)(O/N=C(\C(=O)CC1C(=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(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(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(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 172965906?
The InChIKey is ZNBLHXSLTVXFDA-MDSZQLORSA-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 172965906?
CID 172965906 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 172965906 is sourced from PubChem (CID 172965906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).