CID 161226018

C72H81Cl5F6N4O11 — CID 161226018

IUPAC—
SMILESC[C@@H]1CC[C@@H](C(=O)NC2CCOCC2)OC1.Cl.O=C(NC1CCOCC1)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO1.O=C(O)[C@@H]1CC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C36H39Cl2F3N2O5.C24H20Cl2F3NO3.C12H21NO3.ClH/c37-21-5-6-25-27(13-21)43-33(46)36(25)30(23-2-1-3-26(38)31(23)41)24(14-35(36)16-34(17-35,18-39)19-40)28(44)12-20-4-7-29(48-15-20)32(45)42-22-8-10-47-11-9-22;25-12-4-5-15-17(6-12)30-21(33)24(15)18(13-2-1-3-16(26)19(13)29)14(20(31)32)7-23(24)8-22(9-23,10-27)11-28;1-9-2-3-11(16-8-9)12(14)13-10-4-6-15-7-5-10;/h1-3,5-6,13,20,22,24,29-30H,4,7-12,14-19H2,(H,42,45)(H,43,46);1-6,14,18H,7-11H2,(H,30,33)(H,31,32);9-11H,2-8H2,1H3,(H,13,14);1H/t20-,24-,29-,30-,36+;14-,18+,24-;9-,11+;/m011./s1
InChIKeyJEJCEIKARHSSGV-XMIYRXHFSA-N
MW1469.71 g/mol
LogP14.32
Rot. Bonds14

About CID 161226018

CID 161226018 (PubChem CID 161226018) has the molecular formula C72H81Cl5F6N4O11 and a molecular weight of 1469.71 g/mol.

Molecular Properties

Compound NameCID 161226018
PubChem CID161226018
Molecular FormulaC72H81Cl5F6N4O11
Molecular Weight1469.71 g/mol
Exact Mass1466.42
IUPAC Name—
SMILESC[C@@H]1CC[C@@H](C(=O)NC2CCOCC2)OC1.Cl.O=C(NC1CCOCC1)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO1.O=C(O)[C@@H]1CC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C36H39Cl2F3N2O5.C24H20Cl2F3NO3.C12H21NO3.ClH/c37-21-5-6-25-27(13-21)43-33(46)36(25)30(23-2-1-3-26(38)31(23)41)24(14-35(36)16-34(17-35,18-39)19-40)28(44)12-20-4-7-29(48-15-20)32(45)42-22-8-10-47-11-9-22;25-12-4-5-15-17(6-12)30-21(33)24(15)18(13-2-1-3-16(26)19(13)29)14(20(31)32)7-23(24)8-22(9-23,10-27)11-28;1-9-2-3-11(16-8-9)12(14)13-10-4-6-15-7-5-10;/h1-3,5-6,13,20,22,24,29-30H,4,7-12,14-19H2,(H,42,45)(H,43,46);1-6,14,18H,7-11H2,(H,30,33)(H,31,32);9-11H,2-8H2,1H3,(H,13,14);1H/t20-,24-,29-,30-,36+;14-,18+,24-;9-,11+;/m011./s1
InChIKeyJEJCEIKARHSSGV-XMIYRXHFSA-N
XLogP14.32
TPSA207.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001469.71
LogP ≤ 514.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of CID 161226018?
The IUPAC name of CID 161226018 (CID 161226018) is not available.
What is the SMILES notation for CID 161226018?
The canonical SMILES for CID 161226018 is C[C@@H]1CC[C@@H](C(=O)NC2CCOCC2)OC1.Cl.O=C(NC1CCOCC1)[C@@H]1CC[C@@H](CC(=O)[C@@H]2CC3(CC(CF)(CF)C3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CO1.O=C(O)[C@@H]1CC2(CC(CF)(CF)C2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of CID 161226018?
The InChIKey is JEJCEIKARHSSGV-XMIYRXHFSA-N. The full InChI is InChI=1S/C36H39Cl2F3N2O5.C24H20Cl2F3NO3.C12H21NO3.ClH/c37-21-5-6-25-27(13-21)43-33(46)36(25)30(23-2-1-3-26(38)31(23)41)24(14-35(36)16-34(17-35,18-39)19-40)28(44)12-20-4-7-29(48-15-20)32(45)42-22-8-10-47-11-9-22;25-12-4-5-15-17(6-12)30-21(33)24(15)18(13-2-1-3-16(26)19(13)29)14(20(31)32)7-23(24)8-22(9-23,10-27)11-28;1-9-2-3-11(16-8-9)12(14)13-10-4-6-15-7-5-10;/h1-3,5-6,13,20,22,24,29-30H,4,7-12,14-19H2,(H,42,45)(H,43,46);1-6,14,18H,7-11H2,(H,30,33)(H,31,32);9-11H,2-8H2,1H3,(H,13,14);1H/t20-,24-,29-,30-,36+;14-,18+,24-;9-,11+;/m011./s1.
What are the key properties of CID 161226018?
CID 161226018 has a molecular weight of 1469.71 g/mol, XLogP of 14.32, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161226018 is sourced from PubChem (CID 161226018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).