CID 160614770

C77H94BClN7O17U — CID 160614770

IUPAC—
SMILESCOC(=O)C[C@H](CC(=O)[C@H](CO)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](Cl)c1ccc(-c2ccc(O)c3ccccc23)cc1.Cc1ccnc(N(CCCC(=O)N[C@@H](CO)C(=O)O)C(=O)OC(C)(C)C)c1.N.[3H][B][3H].[U]
InChIInChI=1S/C39H45N3O8.C20H17ClO3.C18H27N3O6.BH2.H3N.U/c1-25-18-19-40-35(21-25)42(38(48)50-39(2,3)4)20-8-11-36(46)41-32(24-43)34(45)22-28(23-37(47)49-5)26-12-14-27(15-13-26)29-16-17-33(44)31-10-7-6-9-30(29)31;1-24-20(23)12-18(21)14-8-6-13(7-9-14)15-10-11-19(22)17-5-3-2-4-16(15)17;1-12-7-8-19-14(10-12)21(17(26)27-18(2,3)4)9-5-6-15(23)20-13(11-22)16(24)25;;;/h6-7,9-10,12-19,21,28,32,43-44H,8,11,20,22-24H2,1-5H3,(H,41,46);2-11,18,22H,12H2,1H3;7-8,10,13,22H,5-6,9,11H2,1-4H3,(H,20,23)(H,24,25);1H2;1H3;/t28-,32-;18-;13-;;;/m000.../s1/i;;;1T2;;
InChIKeyLNYPISWTMDJWGS-RAQPPJHHSA-N
MW1677.94 g/mol
LogP12.00
Rot. Bonds26

About CID 160614770

CID 160614770 (PubChem CID 160614770) has the molecular formula C77H94BClN7O17U and a molecular weight of 1677.94 g/mol.

Molecular Properties

Compound NameCID 160614770
PubChem CID160614770
Molecular FormulaC77H94BClN7O17U
Molecular Weight1677.94 g/mol
Exact Mass1676.72
IUPAC Name—
SMILESCOC(=O)C[C@H](CC(=O)[C@H](CO)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](Cl)c1ccc(-c2ccc(O)c3ccccc23)cc1.Cc1ccnc(N(CCCC(=O)N[C@@H](CO)C(=O)O)C(=O)OC(C)(C)C)c1.N.[3H][B][3H].[U]
InChIInChI=1S/C39H45N3O8.C20H17ClO3.C18H27N3O6.BH2.H3N.U/c1-25-18-19-40-35(21-25)42(38(48)50-39(2,3)4)20-8-11-36(46)41-32(24-43)34(45)22-28(23-37(47)49-5)26-12-14-27(15-13-26)29-16-17-33(44)31-10-7-6-9-30(29)31;1-24-20(23)12-18(21)14-8-6-13(7-9-14)15-10-11-19(22)17-5-3-2-4-16(15)17;1-12-7-8-19-14(10-12)21(17(26)27-18(2,3)4)9-5-6-15(23)20-13(11-22)16(24)25;;;/h6-7,9-10,12-19,21,28,32,43-44H,8,11,20,22-24H2,1-5H3,(H,41,46);2-11,18,22H,12H2,1H3;7-8,10,13,22H,5-6,9,11H2,1-4H3,(H,20,23)(H,24,25);1H2;1H3;/t28-,32-;18-;13-;;;/m000.../s1/i;;;1T2;;
InChIKeyLNYPISWTMDJWGS-RAQPPJHHSA-N
XLogP12.00
TPSA365.95 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001677.94
LogP ≤ 512.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160614770?
The IUPAC name of CID 160614770 (CID 160614770) is not available.
What is the SMILES notation for CID 160614770?
The canonical SMILES for CID 160614770 is COC(=O)C[C@H](CC(=O)[C@H](CO)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(O)c3ccccc23)cc1.COC(=O)C[C@H](Cl)c1ccc(-c2ccc(O)c3ccccc23)cc1.Cc1ccnc(N(CCCC(=O)N[C@@H](CO)C(=O)O)C(=O)OC(C)(C)C)c1.N.[3H][B][3H].[U].
What is the InChIKey of CID 160614770?
The InChIKey is LNYPISWTMDJWGS-RAQPPJHHSA-N. The full InChI is InChI=1S/C39H45N3O8.C20H17ClO3.C18H27N3O6.BH2.H3N.U/c1-25-18-19-40-35(21-25)42(38(48)50-39(2,3)4)20-8-11-36(46)41-32(24-43)34(45)22-28(23-37(47)49-5)26-12-14-27(15-13-26)29-16-17-33(44)31-10-7-6-9-30(29)31;1-24-20(23)12-18(21)14-8-6-13(7-9-14)15-10-11-19(22)17-5-3-2-4-16(15)17;1-12-7-8-19-14(10-12)21(17(26)27-18(2,3)4)9-5-6-15(23)20-13(11-22)16(24)25;;;/h6-7,9-10,12-19,21,28,32,43-44H,8,11,20,22-24H2,1-5H3,(H,41,46);2-11,18,22H,12H2,1H3;7-8,10,13,22H,5-6,9,11H2,1-4H3,(H,20,23)(H,24,25);1H2;1H3;/t28-,32-;18-;13-;;;/m000.../s1/i;;;1T2;;.
What are the key properties of CID 160614770?
CID 160614770 has a molecular weight of 1677.94 g/mol, XLogP of 12.00, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160614770 is sourced from PubChem (CID 160614770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).