CID 158497190

C105H135B2BrLiN7NaO22 — CID 158497190

IUPAC—
SMILESC.C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cc(C)cc(OC)c3)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cc(C)cc(OC)c3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.COc1cc(C)cc(-c2cc3cc(C(=O)OC(C)C)c(C)c(C(C)N4CCOCC4)n3c2)c1.COc1cccc(B(O)O)c1.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C27H34N2O4.C27H32N2O4.C22H23NO4.C14H14BrNO3.C7H9BO3.C4H9NO.C2H4O2.2CH4.B.Li.Na.H2O.H/c2*1-17(2)33-27(30)25-15-23-13-22(21-11-18(3)12-24(14-21)31-6)16-29(23)26(19(25)4)20(5)28-7-9-32-10-8-28;1-6-27-22(25)20-11-18-9-17(12-23(18)21(14(20)3)15(4)24)16-7-13(2)8-19(10-16)26-5;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-11-7-4-2-3-6(5-7)8(9)10;1-3-6-4-2-5-1;1-2(3)4;;;;;;;/h11-17,20H,7-10H2,1-6H3;11-17H,5,7-10H2,1-4,6H3;7-12H,6H2,1-5H3;5-7H,4H2,1-3H3;2-5,9-10H,1H3;5H,1-4H2;1H3,(H,3,4);2*1H4;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeySIHNUCYHJHGZNL-UHFFFAOYSA-M
MW1978.72 g/mol
LogP12.20
Rot. Bonds22

About CID 158497190

CID 158497190 (PubChem CID 158497190) has the molecular formula C105H135B2BrLiN7NaO22 and a molecular weight of 1978.72 g/mol.

Molecular Properties

Compound NameCID 158497190
PubChem CID158497190
Molecular FormulaC105H135B2BrLiN7NaO22
Molecular Weight1978.72 g/mol
Exact Mass1976.91
IUPAC Name—
SMILESC.C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cc(C)cc(OC)c3)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cc(C)cc(OC)c3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.COc1cc(C)cc(-c2cc3cc(C(=O)OC(C)C)c(C)c(C(C)N4CCOCC4)n3c2)c1.COc1cccc(B(O)O)c1.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C27H34N2O4.C27H32N2O4.C22H23NO4.C14H14BrNO3.C7H9BO3.C4H9NO.C2H4O2.2CH4.B.Li.Na.H2O.H/c2*1-17(2)33-27(30)25-15-23-13-22(21-11-18(3)12-24(14-21)31-6)16-29(23)26(19(25)4)20(5)28-7-9-32-10-8-28;1-6-27-22(25)20-11-18-9-17(12-23(18)21(14(20)3)15(4)24)16-7-13(2)8-19(10-16)26-5;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-11-7-4-2-3-6(5-7)8(9)10;1-3-6-4-2-5-1;1-2(3)4;;;;;;;/h11-17,20H,7-10H2,1-6H3;11-17H,5,7-10H2,1-4,6H3;7-12H,6H2,1-5H3;5-7H,4H2,1-3H3;2-5,9-10H,1H3;5H,1-4H2;1H3,(H,3,4);2*1H4;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeySIHNUCYHJHGZNL-UHFFFAOYSA-M
XLogP12.20
TPSA347.86 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001978.72
LogP ≤ 512.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze CID 158497190 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158497190?
The IUPAC name of CID 158497190 (CID 158497190) is not available.
What is the SMILES notation for CID 158497190?
The canonical SMILES for CID 158497190 is C.C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cc(C)cc(OC)c3)cn12)N1CCOCC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cc(C)cc(OC)c3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.COc1cc(C)cc(-c2cc3cc(C(=O)OC(C)C)c(C)c(C(C)N4CCOCC4)n3c2)c1.COc1cccc(B(O)O)c1.[B].[H-].[Li+].[Na+].[OH-].
What is the InChIKey of CID 158497190?
The InChIKey is SIHNUCYHJHGZNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34N2O4.C27H32N2O4.C22H23NO4.C14H14BrNO3.C7H9BO3.C4H9NO.C2H4O2.2CH4.B.Li.Na.H2O.H/c2*1-17(2)33-27(30)25-15-23-13-22(21-11-18(3)12-24(14-21)31-6)16-29(23)26(19(25)4)20(5)28-7-9-32-10-8-28;1-6-27-22(25)20-11-18-9-17(12-23(18)21(14(20)3)15(4)24)16-7-13(2)8-19(10-16)26-5;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-11-7-4-2-3-6(5-7)8(9)10;1-3-6-4-2-5-1;1-2(3)4;;;;;;;/h11-17,20H,7-10H2,1-6H3;11-17H,5,7-10H2,1-4,6H3;7-12H,6H2,1-5H3;5-7H,4H2,1-3H3;2-5,9-10H,1H3;5H,1-4H2;1H3,(H,3,4);2*1H4;;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 158497190?
CID 158497190 has a molecular weight of 1978.72 g/mol, XLogP of 12.20, 22 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158497190 is sourced from PubChem (CID 158497190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).