CID 157229182

C78H80BF5N7O14S — CID 157229182

IUPAC—
SMILESC.COC(=O)C1CC(=O)NC1c1ccccc1F.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccccc1F.N[C@H]1CC(=O)NC1c1ccccc1F.O=C1C[C@H](C(=O)O)C(c2ccccc2F)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2ccccc2F)N1.OCc1ccccc1.[B]
InChIInChI=1S/C19H18FNO3S.C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.CH4.B/c1-12-7-9-13(10-8-12)25-19(18(23)24-2)11-16(22)21-17(19)14-5-3-4-6-15(14)20;19-14-9-5-4-8-13(14)17-15(10-16(22)21-17)20-18(23)24-11-12-6-2-1-3-7-12;1-17-12(16)8-6-10(15)14-11(8)7-4-2-3-5-9(7)13;12-8-4-2-1-3-6(8)10-7(11(15)16)5-9(14)13-10;11-7-4-2-1-3-6(7)10-8(12)5-9(14)13-10;8-6-7-4-2-1-3-5-7;;/h3-10,17H,11H2,1-2H3,(H,21,22);1-9,15,17H,10-11H2,(H,20,23)(H,21,22);2-5,8,11H,6H2,1H3,(H,14,15);1-4,7,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;1H4;/t17?,19-;15-,17+;;7-,10?;8-,10?;;;/m10.00.../s1
InChIKeyTZEAJPDBDUMPBF-DJKPTTEGSA-N
MW1477.40 g/mol
LogP10.49
Rot. Bonds14

About CID 157229182

CID 157229182 (PubChem CID 157229182) has the molecular formula C78H80BF5N7O14S and a molecular weight of 1477.40 g/mol.

Molecular Properties

Compound NameCID 157229182
PubChem CID157229182
Molecular FormulaC78H80BF5N7O14S
Molecular Weight1477.40 g/mol
Exact Mass1476.55
IUPAC Name—
SMILESC.COC(=O)C1CC(=O)NC1c1ccccc1F.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccccc1F.N[C@H]1CC(=O)NC1c1ccccc1F.O=C1C[C@H](C(=O)O)C(c2ccccc2F)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2ccccc2F)N1.OCc1ccccc1.[B]
InChIInChI=1S/C19H18FNO3S.C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.CH4.B/c1-12-7-9-13(10-8-12)25-19(18(23)24-2)11-16(22)21-17(19)14-5-3-4-6-15(14)20;19-14-9-5-4-8-13(14)17-15(10-16(22)21-17)20-18(23)24-11-12-6-2-1-3-7-12;1-17-12(16)8-6-10(15)14-11(8)7-4-2-3-5-9(7)13;12-8-4-2-1-3-6(8)10-7(11(15)16)5-9(14)13-10;11-7-4-2-1-3-6(7)10-8(12)5-9(14)13-10;8-6-7-4-2-1-3-5-7;;/h3-10,17H,11H2,1-2H3,(H,21,22);1-9,15,17H,10-11H2,(H,20,23)(H,21,22);2-5,8,11H,6H2,1H3,(H,14,15);1-4,7,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;1H4;/t17?,19-;15-,17+;;7-,10?;8-,10?;;;/m10.00.../s1
InChIKeyTZEAJPDBDUMPBF-DJKPTTEGSA-N
XLogP10.49
TPSA319.98 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001477.40
LogP ≤ 510.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157229182?
The IUPAC name of CID 157229182 (CID 157229182) is not available.
What is the SMILES notation for CID 157229182?
The canonical SMILES for CID 157229182 is C.COC(=O)C1CC(=O)NC1c1ccccc1F.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)NC1c1ccccc1F.N[C@H]1CC(=O)NC1c1ccccc1F.O=C1C[C@H](C(=O)O)C(c2ccccc2F)N1.O=C1C[C@H](NC(=O)OCc2ccccc2)[C@@H](c2ccccc2F)N1.OCc1ccccc1.[B].
What is the InChIKey of CID 157229182?
The InChIKey is TZEAJPDBDUMPBF-DJKPTTEGSA-N. The full InChI is InChI=1S/C19H18FNO3S.C18H17FN2O3.C12H12FNO3.C11H10FNO3.C10H11FN2O.C7H8O.CH4.B/c1-12-7-9-13(10-8-12)25-19(18(23)24-2)11-16(22)21-17(19)14-5-3-4-6-15(14)20;19-14-9-5-4-8-13(14)17-15(10-16(22)21-17)20-18(23)24-11-12-6-2-1-3-7-12;1-17-12(16)8-6-10(15)14-11(8)7-4-2-3-5-9(7)13;12-8-4-2-1-3-6(8)10-7(11(15)16)5-9(14)13-10;11-7-4-2-1-3-6(7)10-8(12)5-9(14)13-10;8-6-7-4-2-1-3-5-7;;/h3-10,17H,11H2,1-2H3,(H,21,22);1-9,15,17H,10-11H2,(H,20,23)(H,21,22);2-5,8,11H,6H2,1H3,(H,14,15);1-4,7,10H,5H2,(H,13,14)(H,15,16);1-4,8,10H,5,12H2,(H,13,14);1-5,8H,6H2;1H4;/t17?,19-;15-,17+;;7-,10?;8-,10?;;;/m10.00.../s1.
What are the key properties of CID 157229182?
CID 157229182 has a molecular weight of 1477.40 g/mol, XLogP of 10.49, 14 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157229182 is sourced from PubChem (CID 157229182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).