CID 160560692

C165H189BN22NaO50 — CID 160560692

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCOCCOCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCCOCCOCCO)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCCOCCOCCOCc4ccccc4)c3C2=O)C(=O)N1.O=CCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.OCCOCCOCCOCc1ccccc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C44H50N8O9.C26H28N2O8.C25H30N6O2.C19H22N2O8.C19H20N2O8.C13H10N2O5.C13H20O4.C4H6O4.C2H3BO2.Na/c1-27-33-26-46-36(47-40(33)51(30-6-3-4-7-30)43(57)38(27)28(2)53)24-29-10-11-31(25-45-29)50-16-14-49(15-17-50)18-19-59-20-21-60-22-23-61-35-9-5-8-32-39(35)44(58)52(42(32)56)34-12-13-37(54)48-41(34)55;29-22-10-9-20(24(30)27-22)28-25(31)19-7-4-8-21(23(19)26(28)32)36-16-15-34-12-11-33-13-14-35-17-18-5-2-1-3-6-18;1-16-21-15-28-22(13-18-7-8-20(14-27-18)30-11-9-26-10-12-30)29-24(21)31(19-5-3-4-6-19)25(33)23(16)17(2)32;2*22-6-7-27-8-9-28-10-11-29-14-3-1-2-12-16(14)19(26)21(18(12)25)13-4-5-15(23)20-17(13)24;16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18;14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5,8-11,25-26,30,34H,3-4,6-7,12-24H2,1-2H3,(H,48,54,55);1-8,20H,9-17H2,(H,27,29,30);7-8,14-15,19,26H,3-6,9-13H2,1-2H3;1-3,13,22H,4-11H2,(H,20,23,24);1-3,6,13H,4-5,7-11H2,(H,20,23,24);1-3,7,16H,4-5H2,(H,14,17,18);1-5,14H,6-12H2;1-2H3;1H3;/q;;;;;;;;-1;+1
InChIKeyKRIPEYYOFMUFHD-UHFFFAOYSA-N
MW3314.23 g/mol
LogP4.45
Rot. Bonds65

About CID 160560692

CID 160560692 (PubChem CID 160560692) has the molecular formula C165H189BN22NaO50 and a molecular weight of 3314.23 g/mol.

Molecular Properties

Compound NameCID 160560692
PubChem CID160560692
Molecular FormulaC165H189BN22NaO50
Molecular Weight3314.23 g/mol
Exact Mass3312.29
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCOCCOCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCCOCCOCCO)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCCOCCOCCOCc4ccccc4)c3C2=O)C(=O)N1.O=CCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.OCCOCCOCCOCc1ccccc1.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C44H50N8O9.C26H28N2O8.C25H30N6O2.C19H22N2O8.C19H20N2O8.C13H10N2O5.C13H20O4.C4H6O4.C2H3BO2.Na/c1-27-33-26-46-36(47-40(33)51(30-6-3-4-7-30)43(57)38(27)28(2)53)24-29-10-11-31(25-45-29)50-16-14-49(15-17-50)18-19-59-20-21-60-22-23-61-35-9-5-8-32-39(35)44(58)52(42(32)56)34-12-13-37(54)48-41(34)55;29-22-10-9-20(24(30)27-22)28-25(31)19-7-4-8-21(23(19)26(28)32)36-16-15-34-12-11-33-13-14-35-17-18-5-2-1-3-6-18;1-16-21-15-28-22(13-18-7-8-20(14-27-18)30-11-9-26-10-12-30)29-24(21)31(19-5-3-4-6-19)25(33)23(16)17(2)32;2*22-6-7-27-8-9-28-10-11-29-14-3-1-2-12-16(14)19(26)21(18(12)25)13-4-5-15(23)20-17(13)24;16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18;14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5,8-11,25-26,30,34H,3-4,6-7,12-24H2,1-2H3,(H,48,54,55);1-8,20H,9-17H2,(H,27,29,30);7-8,14-15,19,26H,3-6,9-13H2,1-2H3;1-3,13,22H,4-11H2,(H,20,23,24);1-3,6,13H,4-5,7-11H2,(H,20,23,24);1-3,7,16H,4-5H2,(H,14,17,18);1-5,14H,6-12H2;1-2H3;1H3;/q;;;;;;;;-1;+1
InChIKeyKRIPEYYOFMUFHD-UHFFFAOYSA-N
XLogP4.45
TPSA899.32 Ų
H-Bond Donors9
H-Bond Acceptors62
Rotatable Bonds65
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003314.23
LogP ≤ 54.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160560692?
The IUPAC name of CID 160560692 (CID 160560692) is not available.
What is the SMILES notation for CID 160560692?
The canonical SMILES for CID 160560692 is CC(=O)OOC(C)=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCN(CCOCCOCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Cc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCCOCCOCCO)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCCOCCOCCOCc4ccccc4)c3C2=O)C(=O)N1.O=CCOCCOCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.OCCOCCOCCOCc1ccccc1.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 160560692?
The InChIKey is KRIPEYYOFMUFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N8O9.C26H28N2O8.C25H30N6O2.C19H22N2O8.C19H20N2O8.C13H10N2O5.C13H20O4.C4H6O4.C2H3BO2.Na/c1-27-33-26-46-36(47-40(33)51(30-6-3-4-7-30)43(57)38(27)28(2)53)24-29-10-11-31(25-45-29)50-16-14-49(15-17-50)18-19-59-20-21-60-22-23-61-35-9-5-8-32-39(35)44(58)52(42(32)56)34-12-13-37(54)48-41(34)55;29-22-10-9-20(24(30)27-22)28-25(31)19-7-4-8-21(23(19)26(28)32)36-16-15-34-12-11-33-13-14-35-17-18-5-2-1-3-6-18;1-16-21-15-28-22(13-18-7-8-20(14-27-18)30-11-9-26-10-12-30)29-24(21)31(19-5-3-4-6-19)25(33)23(16)17(2)32;2*22-6-7-27-8-9-28-10-11-29-14-3-1-2-12-16(14)19(26)21(18(12)25)13-4-5-15(23)20-17(13)24;16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18;14-6-7-15-8-9-16-10-11-17-12-13-4-2-1-3-5-13;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5,8-11,25-26,30,34H,3-4,6-7,12-24H2,1-2H3,(H,48,54,55);1-8,20H,9-17H2,(H,27,29,30);7-8,14-15,19,26H,3-6,9-13H2,1-2H3;1-3,13,22H,4-11H2,(H,20,23,24);1-3,6,13H,4-5,7-11H2,(H,20,23,24);1-3,7,16H,4-5H2,(H,14,17,18);1-5,14H,6-12H2;1-2H3;1H3;/q;;;;;;;;-1;+1.
What are the key properties of CID 160560692?
CID 160560692 has a molecular weight of 3314.23 g/mol, XLogP of 4.45, 65 rotatable bonds, 9 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160560692 is sourced from PubChem (CID 160560692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).