CID 157256914

C84H94BF5N7O19S — CID 157256914

IUPAC—
SMILESC.C.COC(=O)C1CC(=O)NC1c1cc(OC)ccc1F.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N[C@@H]1c1cc(OC)ccc1F.COc1ccc(F)c(C2NC(=O)C[C@@H]2N)c1.COc1ccc(F)c([C@H]2NC(=O)C[C@@H]2C(=O)O)c1.COc1ccc(F)c([C@H]2NC(=O)C[C@@H]2NC(=O)OCc2ccccc2)c1.OCc1ccccc1.[B]
InChIInChI=1S/C20H20FNO4S.C19H19FN2O4.C13H14FNO4.C12H12FNO4.C11H13FN2O2.C7H8O.2CH4.B/c1-12-4-7-14(8-5-12)27-20(19(24)26-3)11-17(23)22-18(20)15-10-13(25-2)6-9-16(15)21;1-25-13-7-8-15(20)14(9-13)18-16(10-17(23)22-18)21-19(24)26-11-12-5-3-2-4-6-12;1-18-7-3-4-10(14)8(5-7)12-9(13(17)19-2)6-11(16)15-12;1-18-6-2-3-9(13)7(4-6)11-8(12(16)17)5-10(15)14-11;1-16-6-2-3-8(12)7(4-6)11-9(13)5-10(15)14-11;8-6-7-4-2-1-3-5-7;;;/h4-10,18H,11H2,1-3H3,(H,22,23);2-9,16,18H,10-11H2,1H3,(H,21,24)(H,22,23);3-5,9,12H,6H2,1-2H3,(H,15,16);2-4,8,11H,5H2,1H3,(H,14,15)(H,16,17);2-4,9,11H,5,13H2,1H3,(H,14,15);1-5,8H,6H2;2*1H4;/t18-,20-;16-,18+;;8-,11+;9-,11?;;;;/m10.00..../s1
InChIKeyDLMPFJQZQFJWNE-NAKIMSQBSA-N
MW1643.57 g/mol
LogP11.17
Rot. Bonds19

About CID 157256914

CID 157256914 (PubChem CID 157256914) has the molecular formula C84H94BF5N7O19S and a molecular weight of 1643.57 g/mol.

Molecular Properties

Compound NameCID 157256914
PubChem CID157256914
Molecular FormulaC84H94BF5N7O19S
Molecular Weight1643.57 g/mol
Exact Mass1642.63
IUPAC Name—
SMILESC.C.COC(=O)C1CC(=O)NC1c1cc(OC)ccc1F.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N[C@@H]1c1cc(OC)ccc1F.COc1ccc(F)c(C2NC(=O)C[C@@H]2N)c1.COc1ccc(F)c([C@H]2NC(=O)C[C@@H]2C(=O)O)c1.COc1ccc(F)c([C@H]2NC(=O)C[C@@H]2NC(=O)OCc2ccccc2)c1.OCc1ccccc1.[B]
InChIInChI=1S/C20H20FNO4S.C19H19FN2O4.C13H14FNO4.C12H12FNO4.C11H13FN2O2.C7H8O.2CH4.B/c1-12-4-7-14(8-5-12)27-20(19(24)26-3)11-17(23)22-18(20)15-10-13(25-2)6-9-16(15)21;1-25-13-7-8-15(20)14(9-13)18-16(10-17(23)22-18)21-19(24)26-11-12-5-3-2-4-6-12;1-18-7-3-4-10(14)8(5-7)12-9(13(17)19-2)6-11(16)15-12;1-18-6-2-3-9(13)7(4-6)11-8(12(16)17)5-10(15)14-11;1-16-6-2-3-8(12)7(4-6)11-9(13)5-10(15)14-11;8-6-7-4-2-1-3-5-7;;;/h4-10,18H,11H2,1-3H3,(H,22,23);2-9,16,18H,10-11H2,1H3,(H,21,24)(H,22,23);3-5,9,12H,6H2,1-2H3,(H,15,16);2-4,8,11H,5H2,1H3,(H,14,15)(H,16,17);2-4,9,11H,5,13H2,1H3,(H,14,15);1-5,8H,6H2;2*1H4;/t18-,20-;16-,18+;;8-,11+;9-,11?;;;;/m10.00..../s1
InChIKeyDLMPFJQZQFJWNE-NAKIMSQBSA-N
XLogP11.17
TPSA366.13 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001643.57
LogP ≤ 511.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

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 157256914?
The IUPAC name of CID 157256914 (CID 157256914) is not available.
What is the SMILES notation for CID 157256914?
The canonical SMILES for CID 157256914 is C.C.COC(=O)C1CC(=O)NC1c1cc(OC)ccc1F.COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N[C@@H]1c1cc(OC)ccc1F.COc1ccc(F)c(C2NC(=O)C[C@@H]2N)c1.COc1ccc(F)c([C@H]2NC(=O)C[C@@H]2C(=O)O)c1.COc1ccc(F)c([C@H]2NC(=O)C[C@@H]2NC(=O)OCc2ccccc2)c1.OCc1ccccc1.[B].
What is the InChIKey of CID 157256914?
The InChIKey is DLMPFJQZQFJWNE-NAKIMSQBSA-N. The full InChI is InChI=1S/C20H20FNO4S.C19H19FN2O4.C13H14FNO4.C12H12FNO4.C11H13FN2O2.C7H8O.2CH4.B/c1-12-4-7-14(8-5-12)27-20(19(24)26-3)11-17(23)22-18(20)15-10-13(25-2)6-9-16(15)21;1-25-13-7-8-15(20)14(9-13)18-16(10-17(23)22-18)21-19(24)26-11-12-5-3-2-4-6-12;1-18-7-3-4-10(14)8(5-7)12-9(13(17)19-2)6-11(16)15-12;1-18-6-2-3-9(13)7(4-6)11-8(12(16)17)5-10(15)14-11;1-16-6-2-3-8(12)7(4-6)11-9(13)5-10(15)14-11;8-6-7-4-2-1-3-5-7;;;/h4-10,18H,11H2,1-3H3,(H,22,23);2-9,16,18H,10-11H2,1H3,(H,21,24)(H,22,23);3-5,9,12H,6H2,1-2H3,(H,15,16);2-4,8,11H,5H2,1H3,(H,14,15)(H,16,17);2-4,9,11H,5,13H2,1H3,(H,14,15);1-5,8H,6H2;2*1H4;/t18-,20-;16-,18+;;8-,11+;9-,11?;;;;/m10.00..../s1.
What are the key properties of CID 157256914?
CID 157256914 has a molecular weight of 1643.57 g/mol, XLogP of 11.17, 19 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157256914 is sourced from PubChem (CID 157256914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).