CID 160973631

C100H134F4N4O24 — CID 160973631

IUPAC—
SMILESCC(=O)NCCc1ccc(O[C@@H]2OC(C)(C)[C@H](O)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1.CC(=O)NCCc1ccc(O[C@@H]2OC(C)(C)[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)cc1-c1cccc(F)c1.CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C.CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C27H34FNO6.C26H32FNO6.C24H30FNO6.C23H28FNO6.5H2/c1-16(30)29-13-12-17-10-11-20(15-21(17)18-8-7-9-19(28)14-18)32-25-23-22(33-27(4,5)34-23)24(31-6)26(2,3)35-25;1-15(29)28-12-11-16-9-10-19(14-20(16)17-7-6-8-18(27)13-17)31-24-22-21(32-26(4,5)33-22)23(30)25(2,3)34-24;1-14(27)26-11-10-15-8-9-18(13-19(15)16-6-5-7-17(25)12-16)31-23-21(29)20(28)22(30-4)24(2,3)32-23;1-13(26)25-10-9-14-7-8-17(12-18(14)15-5-4-6-16(24)11-15)30-22-20(28)19(27)21(29)23(2,3)31-22;;;;;/h7-11,14-15,22-25H,12-13H2,1-6H3,(H,29,30);6-10,13-14,21-24,30H,11-12H2,1-5H3,(H,28,29);5-9,12-13,20-23,28-29H,10-11H2,1-4H3,(H,26,27);4-8,11-12,19-22,27-29H,9-10H2,1-3H3,(H,25,26);5*1H/t22-,23+,24+,25+;21-,22+,23+,24+;20-,21+,22+,23+;19-,20+,21+,22+;;;;;/m0000...../s1/i;;;;4*1+2T;1+2
InChIKeySYOQBRJAOCGHEI-SAQVOYQGSA-N
MW1870.24 g/mol
LogP13.21
Rot. Bonds26

About CID 160973631

CID 160973631 (PubChem CID 160973631) has the molecular formula C100H134F4N4O24 and a molecular weight of 1870.24 g/mol.

Molecular Properties

Compound NameCID 160973631
PubChem CID160973631
Molecular FormulaC100H134F4N4O24
Molecular Weight1870.24 g/mol
Exact Mass1869.01
IUPAC Name—
SMILESCC(=O)NCCc1ccc(O[C@@H]2OC(C)(C)[C@H](O)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1.CC(=O)NCCc1ccc(O[C@@H]2OC(C)(C)[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)cc1-c1cccc(F)c1.CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C.CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C27H34FNO6.C26H32FNO6.C24H30FNO6.C23H28FNO6.5H2/c1-16(30)29-13-12-17-10-11-20(15-21(17)18-8-7-9-19(28)14-18)32-25-23-22(33-27(4,5)34-23)24(31-6)26(2,3)35-25;1-15(29)28-12-11-16-9-10-19(14-20(16)17-7-6-8-18(27)13-17)31-24-22-21(32-26(4,5)33-22)23(30)25(2,3)34-24;1-14(27)26-11-10-15-8-9-18(13-19(15)16-6-5-7-17(25)12-16)31-23-21(29)20(28)22(30-4)24(2,3)32-23;1-13(26)25-10-9-14-7-8-17(12-18(14)15-5-4-6-16(24)11-15)30-22-20(28)19(27)21(29)23(2,3)31-22;;;;;/h7-11,14-15,22-25H,12-13H2,1-6H3,(H,29,30);6-10,13-14,21-24,30H,11-12H2,1-5H3,(H,28,29);5-9,12-13,20-23,28-29H,10-11H2,1-4H3,(H,26,27);4-8,11-12,19-22,27-29H,9-10H2,1-3H3,(H,25,26);5*1H/t22-,23+,24+,25+;21-,22+,23+,24+;20-,21+,22+,23+;19-,20+,21+,22+;;;;;/m0000...../s1/i;;;;4*1+2T;1+2
InChIKeySYOQBRJAOCGHEI-SAQVOYQGSA-N
XLogP13.21
TPSA367.00 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001870.24
LogP ≤ 513.21
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

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Related Compounds

N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide
CID 71696412
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 158691843
N-[2-[4-[[(3aR,4S,6S,7S,7aR)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365052
N-[2-[4-[[(7R,8R,9S,10R)-8,9-dihydroxy-10-methoxy-6-oxaspiro[4.5]dec-2-en-7-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365103
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
N-[2-[4-[(3R,4S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(2-methylsulfanylphenyl)phenyl]ethyl]acetamide
CID 139430956
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
N-[2-[4-[(2R,3R,4S,5R,6R)-6-butyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 170405856
N-[2-[4-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-5-methoxy-6-prop-2-enyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153364985
[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
CID 159122206
CID 159726978
CID 159726978

Frequently Asked Questions

What is the IUPAC name of CID 160973631?
The IUPAC name of CID 160973631 (CID 160973631) is not available.
What is the SMILES notation for CID 160973631?
The canonical SMILES for CID 160973631 is CC(=O)NCCc1ccc(O[C@@H]2OC(C)(C)[C@H](O)[C@@H](O)[C@H]2O)cc1-c1cccc(F)c1.CC(=O)NCCc1ccc(O[C@@H]2OC(C)(C)[C@H](O)[C@H]3OC(C)(C)O[C@@H]23)cc1-c1cccc(F)c1.CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C.CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)OC1(C)C.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 160973631?
The InChIKey is SYOQBRJAOCGHEI-SAQVOYQGSA-N. The full InChI is InChI=1S/C27H34FNO6.C26H32FNO6.C24H30FNO6.C23H28FNO6.5H2/c1-16(30)29-13-12-17-10-11-20(15-21(17)18-8-7-9-19(28)14-18)32-25-23-22(33-27(4,5)34-23)24(31-6)26(2,3)35-25;1-15(29)28-12-11-16-9-10-19(14-20(16)17-7-6-8-18(27)13-17)31-24-22-21(32-26(4,5)33-22)23(30)25(2,3)34-24;1-14(27)26-11-10-15-8-9-18(13-19(15)16-6-5-7-17(25)12-16)31-23-21(29)20(28)22(30-4)24(2,3)32-23;1-13(26)25-10-9-14-7-8-17(12-18(14)15-5-4-6-16(24)11-15)30-22-20(28)19(27)21(29)23(2,3)31-22;;;;;/h7-11,14-15,22-25H,12-13H2,1-6H3,(H,29,30);6-10,13-14,21-24,30H,11-12H2,1-5H3,(H,28,29);5-9,12-13,20-23,28-29H,10-11H2,1-4H3,(H,26,27);4-8,11-12,19-22,27-29H,9-10H2,1-3H3,(H,25,26);5*1H/t22-,23+,24+,25+;21-,22+,23+,24+;20-,21+,22+,23+;19-,20+,21+,22+;;;;;/m0000...../s1/i;;;;4*1+2T;1+2.
What are the key properties of CID 160973631?
CID 160973631 has a molecular weight of 1870.24 g/mol, XLogP of 13.21, 26 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160973631 is sourced from PubChem (CID 160973631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).