CID 158536201

C74H96Cl2F16N16O18S10 — CID 158536201

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCOC(F)(F)F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCOC(F)(F)F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.NCCOC(F)(F)F.O=C(NCCOC(F)(F)F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C24H24F4N6O4.C16H14N4O3.C13H20F4N2O4.C10H16FNO4.C8H12F4N2O2.C3H6F3NO.2ClH.S4.S3.S2.H2S/c1-13(35)22-18-7-15(16-9-30-14(2)31-10-16)3-4-19(18)34(32-22)12-21(36)33-11-17(25)8-20(33)23(37)29-5-6-38-24(26,27)28;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-12(2,3)23-11(21)19-7-8(14)6-9(19)10(20)18-4-5-22-13(15,16)17;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;9-5-3-6(14-4-5)7(15)13-1-2-16-8(10,11)12;4-3(5,6)8-2-1-7;;;1-3-4-2;1-3-2;1-2;/h3-4,7,9-10,17,20H,5-6,8,11-12H2,1-2H3,(H,29,37);3-7H,8H2,1-2H3,(H,22,23);8-9H,4-7H2,1-3H3,(H,18,20);6-7H,4-5H2,1-3H3,(H,13,14);5-6,14H,1-4H2,(H,13,15);1-2,7H2;2*1H;;;;1H2/t17-,20+;;8-,9+;6-,7+;5-,6+;;;;;;;/m1.111......./s1
InChIKeyHNRYRPAEKOODGZ-MUQXGOBPSA-N
MW2193.22 g/mol
LogP9.85
Rot. Bonds23

About CID 158536201

CID 158536201 (PubChem CID 158536201) has the molecular formula C74H96Cl2F16N16O18S10 and a molecular weight of 2193.22 g/mol.

Molecular Properties

Compound NameCID 158536201
PubChem CID158536201
Molecular FormulaC74H96Cl2F16N16O18S10
Molecular Weight2193.22 g/mol
Exact Mass2190.34
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCOC(F)(F)F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCOC(F)(F)F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.NCCOC(F)(F)F.O=C(NCCOC(F)(F)F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C24H24F4N6O4.C16H14N4O3.C13H20F4N2O4.C10H16FNO4.C8H12F4N2O2.C3H6F3NO.2ClH.S4.S3.S2.H2S/c1-13(35)22-18-7-15(16-9-30-14(2)31-10-16)3-4-19(18)34(32-22)12-21(36)33-11-17(25)8-20(33)23(37)29-5-6-38-24(26,27)28;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-12(2,3)23-11(21)19-7-8(14)6-9(19)10(20)18-4-5-22-13(15,16)17;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;9-5-3-6(14-4-5)7(15)13-1-2-16-8(10,11)12;4-3(5,6)8-2-1-7;;;1-3-4-2;1-3-2;1-2;/h3-4,7,9-10,17,20H,5-6,8,11-12H2,1-2H3,(H,29,37);3-7H,8H2,1-2H3,(H,22,23);8-9H,4-7H2,1-3H3,(H,18,20);6-7H,4-5H2,1-3H3,(H,13,14);5-6,14H,1-4H2,(H,13,15);1-2,7H2;2*1H;;;;1H2/t17-,20+;;8-,9+;6-,7+;5-,6+;;;;;;;/m1.111......./s1
InChIKeyHNRYRPAEKOODGZ-MUQXGOBPSA-N
XLogP9.85
TPSA437.60 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds23
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002193.22
LogP ≤ 59.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158536201?
The IUPAC name of CID 158536201 (CID 158536201) is not available.
What is the SMILES notation for CID 158536201?
The canonical SMILES for CID 158536201 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCCOC(F)(F)F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCOC(F)(F)F.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.Cl.Cl.NCCOC(F)(F)F.O=C(NCCOC(F)(F)F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 158536201?
The InChIKey is HNRYRPAEKOODGZ-MUQXGOBPSA-N. The full InChI is InChI=1S/C24H24F4N6O4.C16H14N4O3.C13H20F4N2O4.C10H16FNO4.C8H12F4N2O2.C3H6F3NO.2ClH.S4.S3.S2.H2S/c1-13(35)22-18-7-15(16-9-30-14(2)31-10-16)3-4-19(18)34(32-22)12-21(36)33-11-17(25)8-20(33)23(37)29-5-6-38-24(26,27)28;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-12(2,3)23-11(21)19-7-8(14)6-9(19)10(20)18-4-5-22-13(15,16)17;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;9-5-3-6(14-4-5)7(15)13-1-2-16-8(10,11)12;4-3(5,6)8-2-1-7;;;1-3-4-2;1-3-2;1-2;/h3-4,7,9-10,17,20H,5-6,8,11-12H2,1-2H3,(H,29,37);3-7H,8H2,1-2H3,(H,22,23);8-9H,4-7H2,1-3H3,(H,18,20);6-7H,4-5H2,1-3H3,(H,13,14);5-6,14H,1-4H2,(H,13,15);1-2,7H2;2*1H;;;;1H2/t17-,20+;;8-,9+;6-,7+;5-,6+;;;;;;;/m1.111......./s1.
What are the key properties of CID 158536201?
CID 158536201 has a molecular weight of 2193.22 g/mol, XLogP of 9.85, 23 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158536201 is sourced from PubChem (CID 158536201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).