CID 158959912

C90H120F12N20O14S10 — CID 158959912

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/C28H30F3N7O3.C17H26F3N3O3.C16H16N4O3.C12H18F3N3O.C11H17NO4.C6H11F3N2.S4.S3.S2.H2S/c1-15(39)26-21-7-17(19-10-32-16(2)33-11-19)3-4-22(21)37(35-26)13-25(40)38-23-8-18(23)9-24(38)27(41)34-20-5-6-36(12-20)14-28(29,30)31;1-16(2,3)26-15(25)23-12-6-10(12)7-13(23)14(24)21-11-4-5-22(8-11)9-17(18,19)20;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;13-12(14,15)6-18-2-1-8(5-18)16-11(19)10-4-7-3-9(7)17-10;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;7-6(8,9)4-11-2-1-5(10)3-11;1-3-4-2;1-3-2;1-2;/h3-4,7,10-11,18,20,23-24H,5-6,8-9,12-14H2,1-2H3,(H,34,41);10-13H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-10,17H,1-6H2,(H,16,19);6-8H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;;;;1H2/b;;17-16+;;;;;;;/t18-,20?,23-,24+;10-,11?,12-,13+;;7-,8?,9-,10+;6-,7-,8+;;;;;/m11.11...../s1
InChIKeyJMMHOGZEPNAPKQ-LNISJPCRSA-N
MW2254.72 g/mol
LogP9.42
Rot. Bonds21

About CID 158959912

CID 158959912 (PubChem CID 158959912) has the molecular formula C90H120F12N20O14S10 and a molecular weight of 2254.72 g/mol.

Molecular Properties

Compound NameCID 158959912
PubChem CID158959912
Molecular FormulaC90H120F12N20O14S10
Molecular Weight2254.72 g/mol
Exact Mass2252.63
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O
InChIInChI=1S/C28H30F3N7O3.C17H26F3N3O3.C16H16N4O3.C12H18F3N3O.C11H17NO4.C6H11F3N2.S4.S3.S2.H2S/c1-15(39)26-21-7-17(19-10-32-16(2)33-11-19)3-4-22(21)37(35-26)13-25(40)38-23-8-18(23)9-24(38)27(41)34-20-5-6-36(12-20)14-28(29,30)31;1-16(2,3)26-15(25)23-12-6-10(12)7-13(23)14(24)21-11-4-5-22(8-11)9-17(18,19)20;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;13-12(14,15)6-18-2-1-8(5-18)16-11(19)10-4-7-3-9(7)17-10;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;7-6(8,9)4-11-2-1-5(10)3-11;1-3-4-2;1-3-2;1-2;/h3-4,7,10-11,18,20,23-24H,5-6,8-9,12-14H2,1-2H3,(H,34,41);10-13H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-10,17H,1-6H2,(H,16,19);6-8H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;;;;1H2/b;;17-16+;;;;;;;/t18-,20?,23-,24+;10-,11?,12-,13+;;7-,8?,9-,10+;6-,7-,8+;;;;;/m11.11...../s1
InChIKeyJMMHOGZEPNAPKQ-LNISJPCRSA-N
XLogP9.42
TPSA431.70 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002254.72
LogP ≤ 59.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158959912?
The IUPAC name of CID 158959912 (CID 158959912) is not available.
What is the SMILES notation for CID 158959912?
The canonical SMILES for CID 158959912 is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC2CCN(CC(F)(F)F)C2)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCN(CC(F)(F)F)C1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.NC1CCN(CC(F)(F)F)C1.O=C(NC1CCN(CC(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1.S.S=S.S=S=S.S=S=S=S.[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)ccc1NCC(=O)O.
What is the InChIKey of CID 158959912?
The InChIKey is JMMHOGZEPNAPKQ-LNISJPCRSA-N. The full InChI is InChI=1S/C28H30F3N7O3.C17H26F3N3O3.C16H16N4O3.C12H18F3N3O.C11H17NO4.C6H11F3N2.S4.S3.S2.H2S/c1-15(39)26-21-7-17(19-10-32-16(2)33-11-19)3-4-22(21)37(35-26)13-25(40)38-23-8-18(23)9-24(38)27(41)34-20-5-6-36(12-20)14-28(29,30)31;1-16(2,3)26-15(25)23-12-6-10(12)7-13(23)14(24)21-11-4-5-22(8-11)9-17(18,19)20;1-9(21)16(17)13-5-11(12-6-18-10(2)19-7-12)3-4-14(13)20-8-15(22)23;13-12(14,15)6-18-2-1-8(5-18)16-11(19)10-4-7-3-9(7)17-10;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;7-6(8,9)4-11-2-1-5(10)3-11;1-3-4-2;1-3-2;1-2;/h3-4,7,10-11,18,20,23-24H,5-6,8-9,12-14H2,1-2H3,(H,34,41);10-13H,4-9H2,1-3H3,(H,21,24);3-7,17,20H,8H2,1-2H3,(H,22,23);7-10,17H,1-6H2,(H,16,19);6-8H,4-5H2,1-3H3,(H,13,14);5H,1-4,10H2;;;;1H2/b;;17-16+;;;;;;;/t18-,20?,23-,24+;10-,11?,12-,13+;;7-,8?,9-,10+;6-,7-,8+;;;;;/m11.11...../s1.
What are the key properties of CID 158959912?
CID 158959912 has a molecular weight of 2254.72 g/mol, XLogP of 9.42, 21 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158959912 is sourced from PubChem (CID 158959912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).