CID 159726978

C197H404F5N5O50 — CID 159726978

About CID 159726978

CID 159726978 (PubChem CID 159726978) has the molecular formula C197H404F5N5O50 and a molecular weight of 4007.45 g/mol.

Molecular Properties

• Compound Name: CID 159726978
• PubChem CID: 159726978
• Molecular Formula: C197H404F5N5O50
• Molecular Weight: 4007.45 g/mol
• Exact Mass: 4005.02
• IUPAC Name: —
• SMILES: C=CCC(O)(CC=C)[C@H](OC)[C@H]1OC(C)(C)O[C@H]1CO.C=CCC1(CC=C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.C=CCC1(CC=C)OC(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.C=CCC1(CC=C)OC(Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.C=CCC1(CC=C)O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC.C=CCC1(CC=C)O[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC.CCCC1(CCC)O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)C1OC.CCCC1(CCC)O[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC.CO[C@H]1C(=O)OC[C@@H]2OC(C)(C)O[C@@H]21.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H]
• InChI: InChI=1S/C31H38FNO6.2C28H38FNO6.2C28H34FNO6.C15H24O5.C15H22O5.C15H26O5.C9H14O5.68H2/c1-7-15-31(16-8-2)28(35-6)26-27(38-30(4,5)37-26)29(39-31)36-24-13-12-21(14-17-33-20(3)34)25(19-24)22-10-9-11-23(32)18-22;4*1-5-13-28(14-6-2)26(34-4)24(32)25(33)27(36-28)35-22-11-10-19(12-15-30-18(3)31)23(17-22)20-8-7-9-21(29)16-20;2*1-6-8-15(9-7-2)12(17-5)10-11(13(16)20-15)19-14(3,4)18-10;1-6-8-15(17,9-7-2)13(18-5)12-11(10-16)19-14(3,4)20-12;1-9(2)13-5-4-12-8(10)7(11-3)6(5)14-9;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-13,18-19,26-29H,1-2,14-17H2,3-6H3,(H,33,34);2*7-11,16-17,24-27,32-33H,5-6,12-15H2,1-4H3,(H,30,31);2*5-11,16-17,24-27,32-33H,1-2,12-15H2,3-4H3,(H,30,31);6-7,10-13,16H,1-2,8-9H2,3-5H3;6-7,10-12H,1-2,8-9H2,3-5H3;6-7,11-13,16-17H,1-2,8-10H2,3-5H3;5-7H,4H2,1-3H3;68*1H/t26-,27+,28+,29?;24-,25+,26?,27+;24-,25+,26+,27-;24-,25+,26+,27+;24-,25+,26+,27-;10-,11+,12+,13?;10-,11+,12+;11-,12-,13+;5-,6-,7+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m000000000..................................................................../s1/i;;;;;;;;;66*1+2T;2*1+2
• InChIKey: NATJDBHDONREBN-RNLSUHEWSA-N
• XLogP: 42.30
• TPSA: 697.53 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 50
• Rotatable Bonds: 74
• Heavy Atoms: 257
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4007.45
LogP ≤ 5	42.30
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of CID 159726978?

The IUPAC name of CID 159726978 (CID 159726978) is not available.

What is the SMILES notation for CID 159726978?

The canonical SMILES for CID 159726978 is C=CCC(O)(CC=C)[C@H](OC)[C@H]1OC(C)(C)O[C@H]1CO.C=CCC1(CC=C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.C=CCC1(CC=C)OC(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.C=CCC1(CC=C)OC(Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.C=CCC1(CC=C)O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC.C=CCC1(CC=C)O[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC.CCCC1(CCC)O[C@@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)C1OC.CCCC1(CCC)O[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(F)c3)c2)[C@H](O)[C@H](O)[C@H]1OC.CO[C@H]1C(=O)OC[C@@H]2OC(C)(C)O[C@@H]21.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].[H][3H].

What is the InChIKey of CID 159726978?

The InChIKey is NATJDBHDONREBN-RNLSUHEWSA-N. The full InChI is InChI=1S/C31H38FNO6.2C28H38FNO6.2C28H34FNO6.C15H24O5.C15H22O5.C15H26O5.C9H14O5.68H2/c1-7-15-31(16-8-2)28(35-6)26-27(38-30(4,5)37-26)29(39-31)36-24-13-12-21(14-17-33-20(3)34)25(19-24)22-10-9-11-23(32)18-22;4*1-5-13-28(14-6-2)26(34-4)24(32)25(33)27(36-28)35-22-11-10-19(12-15-30-18(3)31)23(17-22)20-8-7-9-21(29)16-20;2*1-6-8-15(9-7-2)12(17-5)10-11(13(16)20-15)19-14(3,4)18-10;1-6-8-15(17,9-7-2)13(18-5)12-11(10-16)19-14(3,4)20-12;1-9(2)13-5-4-12-8(10)7(11-3)6(5)14-9;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h7-13,18-19,26-29H,1-2,14-17H2,3-6H3,(H,33,34);2*7-11,16-17,24-27,32-33H,5-6,12-15H2,1-4H3,(H,30,31);2*5-11,16-17,24-27,32-33H,1-2,12-15H2,3-4H3,(H,30,31);6-7,10-13,16H,1-2,8-9H2,3-5H3;6-7,10-12H,1-2,8-9H2,3-5H3;6-7,11-13,16-17H,1-2,8-10H2,3-5H3;5-7H,4H2,1-3H3;68*1H/t26-,27+,28+,29?;24-,25+,26?,27+;24-,25+,26+,27-;24-,25+,26+,27+;24-,25+,26+,27-;10-,11+,12+,13?;10-,11+,12+;11-,12-,13+;5-,6-,7+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m000000000..................................................................../s1/i;;;;;;;;;66*1+2T;2*1+2.

What are the key properties of CID 159726978?

CID 159726978 has a molecular weight of 4007.45 g/mol, XLogP of 42.30, 74 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159726978 is sourced from PubChem (CID 159726978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).