CID 165025783

C199H263B2Cl4F6N29NaO28S10 — CID 165025783

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2nc3cc(Cl)ccc3s2)CC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(OC)CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.COC1(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(C4=CC[C@H](C)CN4C(=O)OC(C)(C)C)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(C4=NC[C@@H](C)CC4)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(C4=NC[C@@H](C)CC4)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(Cl)ccc3s2)CCN(C(=O)OC(C)(C)C)CC1.COC1(c2nc3cc(Cl)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(Cl)ccc3s2)CCNCC1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C29H38N6O3S.C25H35N3O3S.C20H29BN2O3S.2C20H27N3OS.C18H23ClN2O3S.C17H21ClN2O3S.C14H17ClN2OS.C13H15ClN2OS.C12H18F3NO5S.C9H11N3O3.C2HF3O.B.Na.H/c1-5-19-14-21(16-31-25(19)30)32-26(36)27(37)35-17-18(2)6-8-23(35)20-7-9-24-22(15-20)33-28(39-24)29(38-4)10-12-34(3)13-11-29;1-17-7-9-20(28(16-17)23(29)31-24(2,3)4)18-8-10-21-19(15-18)26-22(32-21)25(30-6)11-13-27(5)14-12-25;1-18(2)19(3,4)26-21(25-18)14-7-8-16-15(13-14)22-17(27-16)20(24-6)9-11-23(5)12-10-20;2*1-14-4-6-16(21-13-14)15-5-7-18-17(12-15)22-19(25-18)20(24-3)8-10-23(2)11-9-20;1-17(2,3)24-16(22)21-9-7-18(23-4,8-10-21)15-20-13-11-12(19)5-6-14(13)25-15;1-16(2,3)23-15(21)20-8-6-17(22,7-9-20)14-19-12-10-11(18)4-5-13(12)24-14;1-17-7-5-14(18-2,6-8-17)13-16-11-9-10(15)3-4-12(11)19-13;1-17-13(4-6-15-7-5-13)12-16-10-8-9(14)2-3-11(10)18-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;3-2(4,5)1-6;;;/h7,9,14-16,18,23H,5-6,8,10-13,17H2,1-4H3,(H2,30,31)(H,32,36);8-10,15,17H,7,11-14,16H2,1-6H3;7-8,13H,9-12H2,1-6H3;2*5,7,12,14H,4,6,8-11,13H2,1-3H3;5-6,11H,7-10H2,1-4H3;4-5,10,22H,6-9H2,1-3H3;3-4,9H,5-8H2,1-2H3;2-3,8,15H,4-7H2,1H3;6,8H,5,7H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1H;;;/q;;;;;;;;;;;;;+1;-1/t18-,23+;17-;;2*14-;;;;;8-;;;;;/m00.00....0...../s1
InChIKeyXSSTZYVTHKRBIF-YOSMXMNHSA-N
MW4130.55 g/mol
LogP37.54
Rot. Bonds28

About CID 165025783

CID 165025783 (PubChem CID 165025783) has the molecular formula C199H263B2Cl4F6N29NaO28S10 and a molecular weight of 4130.55 g/mol.

Molecular Properties

Compound NameCID 165025783
PubChem CID165025783
Molecular FormulaC199H263B2Cl4F6N29NaO28S10
Molecular Weight4130.55 g/mol
Exact Mass4125.60
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2nc3cc(Cl)ccc3s2)CC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(OC)CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.COC1(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(C4=CC[C@H](C)CN4C(=O)OC(C)(C)C)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(C4=NC[C@@H](C)CC4)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(C4=NC[C@@H](C)CC4)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(Cl)ccc3s2)CCN(C(=O)OC(C)(C)C)CC1.COC1(c2nc3cc(Cl)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(Cl)ccc3s2)CCNCC1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C29H38N6O3S.C25H35N3O3S.C20H29BN2O3S.2C20H27N3OS.C18H23ClN2O3S.C17H21ClN2O3S.C14H17ClN2OS.C13H15ClN2OS.C12H18F3NO5S.C9H11N3O3.C2HF3O.B.Na.H/c1-5-19-14-21(16-31-25(19)30)32-26(36)27(37)35-17-18(2)6-8-23(35)20-7-9-24-22(15-20)33-28(39-24)29(38-4)10-12-34(3)13-11-29;1-17-7-9-20(28(16-17)23(29)31-24(2,3)4)18-8-10-21-19(15-18)26-22(32-21)25(30-6)11-13-27(5)14-12-25;1-18(2)19(3,4)26-21(25-18)14-7-8-16-15(13-14)22-17(27-16)20(24-6)9-11-23(5)12-10-20;2*1-14-4-6-16(21-13-14)15-5-7-18-17(12-15)22-19(25-18)20(24-3)8-10-23(2)11-9-20;1-17(2,3)24-16(22)21-9-7-18(23-4,8-10-21)15-20-13-11-12(19)5-6-14(13)25-15;1-16(2,3)23-15(21)20-8-6-17(22,7-9-20)14-19-12-10-11(18)4-5-13(12)24-14;1-17-7-5-14(18-2,6-8-17)13-16-11-9-10(15)3-4-12(11)19-13;1-17-13(4-6-15-7-5-13)12-16-10-8-9(14)2-3-11(10)18-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;3-2(4,5)1-6;;;/h7,9,14-16,18,23H,5-6,8,10-13,17H2,1-4H3,(H2,30,31)(H,32,36);8-10,15,17H,7,11-14,16H2,1-6H3;7-8,13H,9-12H2,1-6H3;2*5,7,12,14H,4,6,8-11,13H2,1-3H3;5-6,11H,7-10H2,1-4H3;4-5,10,22H,6-9H2,1-3H3;3-4,9H,5-8H2,1-2H3;2-3,8,15H,4-7H2,1H3;6,8H,5,7H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1H;;;/q;;;;;;;;;;;;;+1;-1/t18-,23+;17-;;2*14-;;;;;8-;;;;;/m00.00....0...../s1
InChIKeyXSSTZYVTHKRBIF-YOSMXMNHSA-N
XLogP37.54
TPSA656.96 Ų
H-Bond Donors7
H-Bond Acceptors58
Rotatable Bonds28
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004130.55
LogP ≤ 537.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1058

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Frequently Asked Questions

What is the IUPAC name of CID 165025783?
The IUPAC name of CID 165025783 (CID 165025783) is not available.
What is the SMILES notation for CID 165025783?
The canonical SMILES for CID 165025783 is CC(C)(C)OC(=O)N1CCC(O)(c2nc3cc(Cl)ccc3s2)CC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(OC)CCN(C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.COC1(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(C4=CC[C@H](C)CN4C(=O)OC(C)(C)C)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(C4=NC[C@@H](C)CC4)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(C4=NC[C@@H](C)CC4)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(Cl)ccc3s2)CCN(C(=O)OC(C)(C)C)CC1.COC1(c2nc3cc(Cl)ccc3s2)CCN(C)CC1.COC1(c2nc3cc(Cl)ccc3s2)CCNCC1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 165025783?
The InChIKey is XSSTZYVTHKRBIF-YOSMXMNHSA-N. The full InChI is InChI=1S/C29H38N6O3S.C25H35N3O3S.C20H29BN2O3S.2C20H27N3OS.C18H23ClN2O3S.C17H21ClN2O3S.C14H17ClN2OS.C13H15ClN2OS.C12H18F3NO5S.C9H11N3O3.C2HF3O.B.Na.H/c1-5-19-14-21(16-31-25(19)30)32-26(36)27(37)35-17-18(2)6-8-23(35)20-7-9-24-22(15-20)33-28(39-24)29(38-4)10-12-34(3)13-11-29;1-17-7-9-20(28(16-17)23(29)31-24(2,3)4)18-8-10-21-19(15-18)26-22(32-21)25(30-6)11-13-27(5)14-12-25;1-18(2)19(3,4)26-21(25-18)14-7-8-16-15(13-14)22-17(27-16)20(24-6)9-11-23(5)12-10-20;2*1-14-4-6-16(21-13-14)15-5-7-18-17(12-15)22-19(25-18)20(24-3)8-10-23(2)11-9-20;1-17(2,3)24-16(22)21-9-7-18(23-4,8-10-21)15-20-13-11-12(19)5-6-14(13)25-15;1-16(2,3)23-15(21)20-8-6-17(22,7-9-20)14-19-12-10-11(18)4-5-13(12)24-14;1-17-7-5-14(18-2,6-8-17)13-16-11-9-10(15)3-4-12(11)19-13;1-17-13(4-6-15-7-5-13)12-16-10-8-9(14)2-3-11(10)18-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;3-2(4,5)1-6;;;/h7,9,14-16,18,23H,5-6,8,10-13,17H2,1-4H3,(H2,30,31)(H,32,36);8-10,15,17H,7,11-14,16H2,1-6H3;7-8,13H,9-12H2,1-6H3;2*5,7,12,14H,4,6,8-11,13H2,1-3H3;5-6,11H,7-10H2,1-4H3;4-5,10,22H,6-9H2,1-3H3;3-4,9H,5-8H2,1-2H3;2-3,8,15H,4-7H2,1H3;6,8H,5,7H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1H;;;/q;;;;;;;;;;;;;+1;-1/t18-,23+;17-;;2*14-;;;;;8-;;;;;/m00.00....0...../s1.
What are the key properties of CID 165025783?
CID 165025783 has a molecular weight of 4130.55 g/mol, XLogP of 37.54, 28 rotatable bonds, 7 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165025783 is sourced from PubChem (CID 165025783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).