CID 160959612

C118H137BBr2N9O19S — CID 160959612

IUPAC—
SMILESCCOC(=O)c1cnc2c(Br)c(CCCOC)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(CCCOC)ccc2c1.CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(CCCOC)ccc2c1.COCCCc1ccc2cc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cnc2c1C1CC1.COCCCc1ccc2cc(C(=O)O)cnc2c1C1CC1.COCCN.[B]=NS
InChIInChI=1S/C35H38N2O4.C19H23NO3.C17H19NO3.C16H18BrNO3.C16H19NO3.C12H10BrNO2.C3H9NO.BHNS/c1-35(2,3)41-34(39)37-30-17-16-26(23-9-6-5-7-10-23)19-28(30)21-31(38)29-20-27-15-14-24(11-8-18-40-4)32(25-12-13-25)33(27)36-22-29;1-3-23-19(21)16-11-15-9-8-13(5-4-10-22-2)17(14-6-7-14)18(15)20-12-16;1-21-8-2-3-11-6-7-13-9-14(17(19)20)10-18-16(13)15(11)12-4-5-12;1-3-21-16(19)13-9-12-7-6-11(5-4-8-20-2)14(17)15(12)18-10-13;1-3-20-16(18)14-10-13-7-6-12(5-4-8-19-2)9-15(13)17-11-14;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;1-5-3-2-4;1-2-3/h5-7,9-10,14-17,19-20,22,25H,8,11-13,18,21H2,1-4H3,(H,37,39);8-9,11-12,14H,3-7,10H2,1-2H3;6-7,9-10,12H,2-5,8H2,1H3,(H,19,20);6-7,9-10H,3-5,8H2,1-2H3;6-7,9-11H,3-5,8H2,1-2H3;3-7H,2H2,1H3;2-4H2,1H3;3H
InChIKeyXSXPGUHIUNLYBL-UHFFFAOYSA-N
MW2188.12 g/mol
LogP25.08
Rot. Bonds39

About CID 160959612

CID 160959612 (PubChem CID 160959612) has the molecular formula C118H137BBr2N9O19S and a molecular weight of 2188.12 g/mol.

Molecular Properties

Compound NameCID 160959612
PubChem CID160959612
Molecular FormulaC118H137BBr2N9O19S
Molecular Weight2188.12 g/mol
Exact Mass2184.82
IUPAC Name—
SMILESCCOC(=O)c1cnc2c(Br)c(CCCOC)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(CCCOC)ccc2c1.CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(CCCOC)ccc2c1.COCCCc1ccc2cc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cnc2c1C1CC1.COCCCc1ccc2cc(C(=O)O)cnc2c1C1CC1.COCCN.[B]=NS
InChIInChI=1S/C35H38N2O4.C19H23NO3.C17H19NO3.C16H18BrNO3.C16H19NO3.C12H10BrNO2.C3H9NO.BHNS/c1-35(2,3)41-34(39)37-30-17-16-26(23-9-6-5-7-10-23)19-28(30)21-31(38)29-20-27-15-14-24(11-8-18-40-4)32(25-12-13-25)33(27)36-22-29;1-3-23-19(21)16-11-15-9-8-13(5-4-10-22-2)17(14-6-7-14)18(15)20-12-16;1-21-8-2-3-11-6-7-13-9-14(17(19)20)10-18-16(13)15(11)12-4-5-12;1-3-21-16(19)13-9-12-7-6-11(5-4-8-20-2)14(17)15(12)18-10-13;1-3-20-16(18)14-10-13-7-6-12(5-4-8-19-2)9-15(13)17-11-14;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;1-5-3-2-4;1-2-3/h5-7,9-10,14-17,19-20,22,25H,8,11-13,18,21H2,1-4H3,(H,37,39);8-9,11-12,14H,3-7,10H2,1-2H3;6-7,9-10,12H,2-5,8H2,1H3,(H,19,20);6-7,9-10H,3-5,8H2,1-2H3;6-7,9-11H,3-5,8H2,1-2H3;3-7H,2H2,1H3;2-4H2,1H3;3H
InChIKeyXSXPGUHIUNLYBL-UHFFFAOYSA-N
XLogP25.08
TPSA369.00 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds39
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002188.12
LogP ≤ 525.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160959612?
The IUPAC name of CID 160959612 (CID 160959612) is not available.
What is the SMILES notation for CID 160959612?
The canonical SMILES for CID 160959612 is CCOC(=O)c1cnc2c(Br)c(CCCOC)ccc2c1.CCOC(=O)c1cnc2c(C3CC3)c(CCCOC)ccc2c1.CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(CCCOC)ccc2c1.COCCCc1ccc2cc(C(=O)Cc3cc(-c4ccccc4)ccc3NC(=O)OC(C)(C)C)cnc2c1C1CC1.COCCCc1ccc2cc(C(=O)O)cnc2c1C1CC1.COCCN.[B]=NS.
What is the InChIKey of CID 160959612?
The InChIKey is XSXPGUHIUNLYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4.C19H23NO3.C17H19NO3.C16H18BrNO3.C16H19NO3.C12H10BrNO2.C3H9NO.BHNS/c1-35(2,3)41-34(39)37-30-17-16-26(23-9-6-5-7-10-23)19-28(30)21-31(38)29-20-27-15-14-24(11-8-18-40-4)32(25-12-13-25)33(27)36-22-29;1-3-23-19(21)16-11-15-9-8-13(5-4-10-22-2)17(14-6-7-14)18(15)20-12-16;1-21-8-2-3-11-6-7-13-9-14(17(19)20)10-18-16(13)15(11)12-4-5-12;1-3-21-16(19)13-9-12-7-6-11(5-4-8-20-2)14(17)15(12)18-10-13;1-3-20-16(18)14-10-13-7-6-12(5-4-8-19-2)9-15(13)17-11-14;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;1-5-3-2-4;1-2-3/h5-7,9-10,14-17,19-20,22,25H,8,11-13,18,21H2,1-4H3,(H,37,39);8-9,11-12,14H,3-7,10H2,1-2H3;6-7,9-10,12H,2-5,8H2,1H3,(H,19,20);6-7,9-10H,3-5,8H2,1-2H3;6-7,9-11H,3-5,8H2,1-2H3;3-7H,2H2,1H3;2-4H2,1H3;3H.
What are the key properties of CID 160959612?
CID 160959612 has a molecular weight of 2188.12 g/mol, XLogP of 25.08, 39 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160959612 is sourced from PubChem (CID 160959612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).