CID 161323862

C324H406B6Br4N10O94P4S2+2 — CID 161323862

IUPAC—
SMILESCC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCCCO)[C@H](C)C(=O)N1C(=O)OCC1OCc1ccccc1.CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCCCO)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1C(C)C.CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCC[C@@H](CO)OCc1ccccc1)[C@H](C)C(=O)N1C(=O)OCC1OCc1ccccc1.CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCC[C@@H](CO)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1C(C)C.CC(=O)O[C@H](c1cc(Br)c(CCCCCCO)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(=O)O[C@H](c1cc(Br)c(CCCOCC(CO)OCc2ccccc2)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(=O)O[C@H](c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.CO[C@H](C(=O)N1C(=O)OCC1c1ccccc1)[C@H](OC(C)=O)C(=O)/C=C/C(=O)CCCCCCO.CO[C@H](C(=O)N1C(=O)OCC1c1ccccc1)[C@H](OC(C)=O)C(=O)/C=C/C(=O)CCCCC[C@@H](CO)OCc1ccccc1.CO[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](OC(C)=O)c1cc(Br)c(CCCCCCO)o1.[3H][P+](P)=S.[3H][P+](P)=S.[B]B([B])[C@H](OC(C)=O)c1ccc(CCCC)o1.[B]B([B])[C@H](OC(C)=O)c1ccc(CCCC)o1
InChIInChI=1S/C38H49NO9.C34H41NO10.C33H38BrNO9.C33H39NO10.C32H36BrNO9.C30H41NO8.C26H32BrNO7.C26H33NO9.C25H30BrNO8.C25H31NO9.2C11H15B3O3.2H2P2S/c1-26(2)35-38(4,5)48-37(45)39(35)36(44)32(23-28-15-9-6-10-16-28)34(47-27(3)41)33(43)22-21-30(42)19-13-8-14-20-31(24-40)46-25-29-17-11-7-12-18-29;1-24(33(40)35-31(23-44-34(35)41)43-22-27-14-8-4-9-15-27)32(45-25(2)37)30(39)19-18-28(38)16-10-5-11-17-29(20-36)42-21-26-12-6-3-7-13-26;1-22(32(38)35-26(20-42-33(35)39)16-24-10-5-3-6-11-24)31(43-23(2)37)30-17-28(34)29(44-30)14-9-15-40-21-27(18-36)41-19-25-12-7-4-8-13-25;1-23(36)44-30(31(41-2)32(39)34-28(22-43-33(34)40)25-14-8-4-9-15-25)29(38)19-18-26(37)16-10-5-11-17-27(20-35)42-21-24-12-6-3-7-13-24;1-21(31(37)34-27(20-41-32(34)38)24-12-7-4-8-13-24)30(42-22(2)36)29-16-26(33)28(43-29)14-9-15-39-19-25(17-35)40-18-23-10-5-3-6-11-23;1-20(2)27-30(4,5)39-29(37)31(27)28(36)24(19-22-13-9-8-10-14-22)26(38-21(3)33)25(35)17-16-23(34)15-11-6-7-12-18-32;1-17(25(31)28-20(16-33-26(28)32)14-19-10-6-5-7-11-19)24(34-18(2)30)23-15-21(27)22(35-23)12-8-3-4-9-13-29;1-18(24(36-19(2)29)22(31)14-13-21(30)12-8-3-4-9-15-28)25(32)27-23(17-35-26(27)33)34-16-20-10-6-5-7-11-20;1-16(29)34-22(21-14-18(26)20(35-21)12-8-3-4-9-13-28)23(32-2)24(30)27-19(15-33-25(27)31)17-10-6-5-7-11-17;1-17(28)35-22(21(30)14-13-19(29)12-8-3-4-9-15-27)23(33-2)24(31)26-20(16-34-25(26)32)18-10-6-5-7-11-18;2*1-3-4-5-9-6-7-10(17-9)11(14(12)13)16-8(2)15;2*1-2-3/h6-7,9-12,15-18,21-22,26,31-32,34-35,40H,8,13-14,19-20,23-25H2,1-5H3;3-4,6-9,12-15,18-19,24,29,31-32,36H,5,10-11,16-17,20-23H2,1-2H3;3-8,10-13,17,22,26-27,31,36H,9,14-16,18-21H2,1-2H3;3-4,6-9,12-15,18-19,27-28,30-31,35H,5,10-11,16-17,20-22H2,1-2H3;3-8,10-13,16,21,25,27,30,35H,9,14-15,17-20H2,1-2H3;8-10,13-14,16-17,20,24,26-27,32H,6-7,11-12,15,18-19H2,1-5H3;5-7,10-11,15,17,20,24,29H,3-4,8-9,12-14,16H2,1-2H3;5-7,10-11,13-14,18,23-24,28H,3-4,8-9,12,15-17H2,1-2H3;5-7,10-11,14,19,22-23,28H,3-4,8-9,12-13,15H2,1-2H3;5-7,10-11,13-14,20,22-23,27H,3-4,8-9,12,15-16H2,1-2H3;2*6-7,11H,3-5H2,1-2H3;2*1H2/p+2/b22-21+;19-18+;;19-18+;;17-16+;;14-13+;;14-13+;;;;/t31-,32-,34-,35?;24-,29-,31?,32-;22-,26-,27?,31-;27-,28?,30+,31-;21-,25+,27+,30-;24-,26-,27?;17-,20-,24-;18-,23?,24-;19-,22-,23+;20?,22-,23+;2*11-;;/m000000001111../s1/i/hT2
InChIKeyKOMNRGOXLNNLMF-DLTCKPADSA-P
MW6521.32 g/mol
LogP48.54
Rot. Bonds167

About CID 161323862

CID 161323862 (PubChem CID 161323862) has the molecular formula C324H406B6Br4N10O94P4S2+2 and a molecular weight of 6521.32 g/mol.

Molecular Properties

Compound NameCID 161323862
PubChem CID161323862
Molecular FormulaC324H406B6Br4N10O94P4S2+2
Molecular Weight6521.32 g/mol
Exact Mass6514.31
IUPAC Name—
SMILESCC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCCCO)[C@H](C)C(=O)N1C(=O)OCC1OCc1ccccc1.CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCCCO)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1C(C)C.CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCC[C@@H](CO)OCc1ccccc1)[C@H](C)C(=O)N1C(=O)OCC1OCc1ccccc1.CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCC[C@@H](CO)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1C(C)C.CC(=O)O[C@H](c1cc(Br)c(CCCCCCO)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(=O)O[C@H](c1cc(Br)c(CCCOCC(CO)OCc2ccccc2)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(=O)O[C@H](c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.CO[C@H](C(=O)N1C(=O)OCC1c1ccccc1)[C@H](OC(C)=O)C(=O)/C=C/C(=O)CCCCCCO.CO[C@H](C(=O)N1C(=O)OCC1c1ccccc1)[C@H](OC(C)=O)C(=O)/C=C/C(=O)CCCCC[C@@H](CO)OCc1ccccc1.CO[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](OC(C)=O)c1cc(Br)c(CCCCCCO)o1.[3H][P+](P)=S.[3H][P+](P)=S.[B]B([B])[C@H](OC(C)=O)c1ccc(CCCC)o1.[B]B([B])[C@H](OC(C)=O)c1ccc(CCCC)o1
InChIInChI=1S/C38H49NO9.C34H41NO10.C33H38BrNO9.C33H39NO10.C32H36BrNO9.C30H41NO8.C26H32BrNO7.C26H33NO9.C25H30BrNO8.C25H31NO9.2C11H15B3O3.2H2P2S/c1-26(2)35-38(4,5)48-37(45)39(35)36(44)32(23-28-15-9-6-10-16-28)34(47-27(3)41)33(43)22-21-30(42)19-13-8-14-20-31(24-40)46-25-29-17-11-7-12-18-29;1-24(33(40)35-31(23-44-34(35)41)43-22-27-14-8-4-9-15-27)32(45-25(2)37)30(39)19-18-28(38)16-10-5-11-17-29(20-36)42-21-26-12-6-3-7-13-26;1-22(32(38)35-26(20-42-33(35)39)16-24-10-5-3-6-11-24)31(43-23(2)37)30-17-28(34)29(44-30)14-9-15-40-21-27(18-36)41-19-25-12-7-4-8-13-25;1-23(36)44-30(31(41-2)32(39)34-28(22-43-33(34)40)25-14-8-4-9-15-25)29(38)19-18-26(37)16-10-5-11-17-27(20-35)42-21-24-12-6-3-7-13-24;1-21(31(37)34-27(20-41-32(34)38)24-12-7-4-8-13-24)30(42-22(2)36)29-16-26(33)28(43-29)14-9-15-39-19-25(17-35)40-18-23-10-5-3-6-11-23;1-20(2)27-30(4,5)39-29(37)31(27)28(36)24(19-22-13-9-8-10-14-22)26(38-21(3)33)25(35)17-16-23(34)15-11-6-7-12-18-32;1-17(25(31)28-20(16-33-26(28)32)14-19-10-6-5-7-11-19)24(34-18(2)30)23-15-21(27)22(35-23)12-8-3-4-9-13-29;1-18(24(36-19(2)29)22(31)14-13-21(30)12-8-3-4-9-15-28)25(32)27-23(17-35-26(27)33)34-16-20-10-6-5-7-11-20;1-16(29)34-22(21-14-18(26)20(35-21)12-8-3-4-9-13-28)23(32-2)24(30)27-19(15-33-25(27)31)17-10-6-5-7-11-17;1-17(28)35-22(21(30)14-13-19(29)12-8-3-4-9-15-27)23(33-2)24(31)26-20(16-34-25(26)32)18-10-6-5-7-11-18;2*1-3-4-5-9-6-7-10(17-9)11(14(12)13)16-8(2)15;2*1-2-3/h6-7,9-12,15-18,21-22,26,31-32,34-35,40H,8,13-14,19-20,23-25H2,1-5H3;3-4,6-9,12-15,18-19,24,29,31-32,36H,5,10-11,16-17,20-23H2,1-2H3;3-8,10-13,17,22,26-27,31,36H,9,14-16,18-21H2,1-2H3;3-4,6-9,12-15,18-19,27-28,30-31,35H,5,10-11,16-17,20-22H2,1-2H3;3-8,10-13,16,21,25,27,30,35H,9,14-15,17-20H2,1-2H3;8-10,13-14,16-17,20,24,26-27,32H,6-7,11-12,15,18-19H2,1-5H3;5-7,10-11,15,17,20,24,29H,3-4,8-9,12-14,16H2,1-2H3;5-7,10-11,13-14,18,23-24,28H,3-4,8-9,12,15-17H2,1-2H3;5-7,10-11,14,19,22-23,28H,3-4,8-9,12-13,15H2,1-2H3;5-7,10-11,13-14,20,22-23,27H,3-4,8-9,12,15-16H2,1-2H3;2*6-7,11H,3-5H2,1-2H3;2*1H2/p+2/b22-21+;19-18+;;19-18+;;17-16+;;14-13+;;14-13+;;;;/t31-,32-,34-,35?;24-,29-,31?,32-;22-,26-,27?,31-;27-,28?,30+,31-;21-,25+,27+,30-;24-,26-,27?;17-,20-,24-;18-,23?,24-;19-,22-,23+;20?,22-,23+;2*11-;;/m000000001111../s1/i/hT2
InChIKeyKOMNRGOXLNNLMF-DLTCKPADSA-P
XLogP48.54
TPSA1378.44 Ų
H-Bond Donors10
H-Bond Acceptors96
Rotatable Bonds167
Heavy Atoms444
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006521.32
LogP ≤ 548.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1096

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Related Compounds

[(1S,2S)-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-methoxy-3-oxopropyl] acetate
CID 6709179
[(1S,2S)-2-benzyl-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[4-bromo-5-[3-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]propyl]furan-2-yl]-3-oxopropyl] acetate
CID 6709636
[(2R,3R)-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-2-methoxy-1,4,7-trioxo-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
CID 6709346
[(1R,2R)-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-2-methoxy-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
CID 6709490
[2-benzyl-1-(5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)-17-hydroxy-1,4,7-trioxoheptadec-5-en-3-yl] acetate
CID 3333316
[(2S,3S)-2-benzyl-13-hydroxy-1,4,7-trioxo-1-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]tridec-5-en-3-yl] acetate
CID 6668045
[(2R,3S)-2-benzyl-10-[(2R)-3-hydroxy-2-phenylmethoxypropoxy]-1,4,7-trioxo-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
CID 135781080
[2-benzyl-3-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-1-[4-bromo-5-(10-hydroxydecyl)furan-2-yl]-3-oxopropyl] acetate
CID 4183686
[(2R,3R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-11-hydroxy-2-methyl-1,4,7-trioxoundec-5-en-3-yl] acetate
CID 6709219
[13-hydroxy-2-methyl-1,4,7-trioxo-1-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)tridec-5-en-3-yl] acetate
CID 5084855
[1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)propyl] acetate
CID 4191010
[(1S,2S)-1-[4-bromo-5-[3-(2-hydroxyethoxy)propyl]furan-2-yl]-2-methyl-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl] acetate
CID 6709303

Frequently Asked Questions

What is the IUPAC name of CID 161323862?
The IUPAC name of CID 161323862 (CID 161323862) is not available.
What is the SMILES notation for CID 161323862?
The canonical SMILES for CID 161323862 is CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCCCO)[C@H](C)C(=O)N1C(=O)OCC1OCc1ccccc1.CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCCCO)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1C(C)C.CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCC[C@@H](CO)OCc1ccccc1)[C@H](C)C(=O)N1C(=O)OCC1OCc1ccccc1.CC(=O)O[C@H](C(=O)/C=C/C(=O)CCCCC[C@@H](CO)OCc1ccccc1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)C1C(C)C.CC(=O)O[C@H](c1cc(Br)c(CCCCCCO)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(=O)O[C@H](c1cc(Br)c(CCCOCC(CO)OCc2ccccc2)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.CC(=O)O[C@H](c1cc(Br)c(CCCOC[C@@H](CO)OCc2ccccc2)o1)[C@H](C)C(=O)N1C(=O)OC[C@@H]1c1ccccc1.CO[C@H](C(=O)N1C(=O)OCC1c1ccccc1)[C@H](OC(C)=O)C(=O)/C=C/C(=O)CCCCCCO.CO[C@H](C(=O)N1C(=O)OCC1c1ccccc1)[C@H](OC(C)=O)C(=O)/C=C/C(=O)CCCCC[C@@H](CO)OCc1ccccc1.CO[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](OC(C)=O)c1cc(Br)c(CCCCCCO)o1.[3H][P+](P)=S.[3H][P+](P)=S.[B]B([B])[C@H](OC(C)=O)c1ccc(CCCC)o1.[B]B([B])[C@H](OC(C)=O)c1ccc(CCCC)o1.
What is the InChIKey of CID 161323862?
The InChIKey is KOMNRGOXLNNLMF-DLTCKPADSA-P. The full InChI is InChI=1S/C38H49NO9.C34H41NO10.C33H38BrNO9.C33H39NO10.C32H36BrNO9.C30H41NO8.C26H32BrNO7.C26H33NO9.C25H30BrNO8.C25H31NO9.2C11H15B3O3.2H2P2S/c1-26(2)35-38(4,5)48-37(45)39(35)36(44)32(23-28-15-9-6-10-16-28)34(47-27(3)41)33(43)22-21-30(42)19-13-8-14-20-31(24-40)46-25-29-17-11-7-12-18-29;1-24(33(40)35-31(23-44-34(35)41)43-22-27-14-8-4-9-15-27)32(45-25(2)37)30(39)19-18-28(38)16-10-5-11-17-29(20-36)42-21-26-12-6-3-7-13-26;1-22(32(38)35-26(20-42-33(35)39)16-24-10-5-3-6-11-24)31(43-23(2)37)30-17-28(34)29(44-30)14-9-15-40-21-27(18-36)41-19-25-12-7-4-8-13-25;1-23(36)44-30(31(41-2)32(39)34-28(22-43-33(34)40)25-14-8-4-9-15-25)29(38)19-18-26(37)16-10-5-11-17-27(20-35)42-21-24-12-6-3-7-13-24;1-21(31(37)34-27(20-41-32(34)38)24-12-7-4-8-13-24)30(42-22(2)36)29-16-26(33)28(43-29)14-9-15-39-19-25(17-35)40-18-23-10-5-3-6-11-23;1-20(2)27-30(4,5)39-29(37)31(27)28(36)24(19-22-13-9-8-10-14-22)26(38-21(3)33)25(35)17-16-23(34)15-11-6-7-12-18-32;1-17(25(31)28-20(16-33-26(28)32)14-19-10-6-5-7-11-19)24(34-18(2)30)23-15-21(27)22(35-23)12-8-3-4-9-13-29;1-18(24(36-19(2)29)22(31)14-13-21(30)12-8-3-4-9-15-28)25(32)27-23(17-35-26(27)33)34-16-20-10-6-5-7-11-20;1-16(29)34-22(21-14-18(26)20(35-21)12-8-3-4-9-13-28)23(32-2)24(30)27-19(15-33-25(27)31)17-10-6-5-7-11-17;1-17(28)35-22(21(30)14-13-19(29)12-8-3-4-9-15-27)23(33-2)24(31)26-20(16-34-25(26)32)18-10-6-5-7-11-18;2*1-3-4-5-9-6-7-10(17-9)11(14(12)13)16-8(2)15;2*1-2-3/h6-7,9-12,15-18,21-22,26,31-32,34-35,40H,8,13-14,19-20,23-25H2,1-5H3;3-4,6-9,12-15,18-19,24,29,31-32,36H,5,10-11,16-17,20-23H2,1-2H3;3-8,10-13,17,22,26-27,31,36H,9,14-16,18-21H2,1-2H3;3-4,6-9,12-15,18-19,27-28,30-31,35H,5,10-11,16-17,20-22H2,1-2H3;3-8,10-13,16,21,25,27,30,35H,9,14-15,17-20H2,1-2H3;8-10,13-14,16-17,20,24,26-27,32H,6-7,11-12,15,18-19H2,1-5H3;5-7,10-11,15,17,20,24,29H,3-4,8-9,12-14,16H2,1-2H3;5-7,10-11,13-14,18,23-24,28H,3-4,8-9,12,15-17H2,1-2H3;5-7,10-11,14,19,22-23,28H,3-4,8-9,12-13,15H2,1-2H3;5-7,10-11,13-14,20,22-23,27H,3-4,8-9,12,15-16H2,1-2H3;2*6-7,11H,3-5H2,1-2H3;2*1H2/p+2/b22-21+;19-18+;;19-18+;;17-16+;;14-13+;;14-13+;;;;/t31-,32-,34-,35?;24-,29-,31?,32-;22-,26-,27?,31-;27-,28?,30+,31-;21-,25+,27+,30-;24-,26-,27?;17-,20-,24-;18-,23?,24-;19-,22-,23+;20?,22-,23+;2*11-;;/m000000001111../s1/i/hT2.
What are the key properties of CID 161323862?
CID 161323862 has a molecular weight of 6521.32 g/mol, XLogP of 48.54, 167 rotatable bonds, 10 hydrogen bond donors, and 96 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161323862 is sourced from PubChem (CID 161323862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).