CID 172981636

C107H148F4N4O30 — CID 172981636

About CID 172981636

CID 172981636 (PubChem CID 172981636) has the molecular formula C107H148F4N4O30 and a molecular weight of 2046.35 g/mol.

Molecular Properties

• Compound Name: CID 172981636
• PubChem CID: 172981636
• Molecular Formula: C107H148F4N4O30
• Molecular Weight: 2046.35 g/mol
• Exact Mass: 2045.01
• IUPAC Name: —
• SMILES: C.C=C(ON)OO.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/OC)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@H](C)[C@@]4(OCOC45COCO5)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@H]1C[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1
• InChI: InChI=1S/C29H40FNO7.C26H34FNO8.C25H34FNO6.C24H31FO6.C2H5NO3.CH4/c1-7-24(34)37-16-23(33)29(38-25(35)8-2)17(3)13-21-20-10-9-18-14-19(31-36-6)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5;1-15-8-19-18-5-4-16-9-17(28-36-11-21(30)31)6-7-22(16,2)25(18,27)20(29)10-23(19,3)26(15)24(34-14-35-26)12-32-13-33-24;1-15-9-19-18-6-5-16-10-17(27-29-4)7-8-21(16,2)24(18,26)20(28)11-22(19,3)25(15)23(32-14-33-25)12-30-13-31-23;1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22;1-2(5-3)6-4;/h11-12,14,17,20-22,32H,7-10,13,15-16H2,1-6H3;6-7,9,15,18-20,29H,4-5,8,10-14H2,1-3H3,(H,30,31);7-8,10,15,18-20,28H,5-6,9,11-14H2,1-4H3;6-7,9,14,17-19,27H,4-5,8,10-13H2,1-3H3;4H,1,3H2;1H4/b31-19+;28-17+;27-17+;;;/t17-,20-,21-,22-,26-,27-,28-,29-;15-,18-,19-,20-,22-,23-,24?,25-,26+;15-,18-,19-,20-,21-,22-,23?,24-,25+;14-,17-,18-,19-,20-,21-,22?,23-,24+;;/m0000../s1
• InChIKey: FOGMBTLCHFHVAA-YQLXBZTHSA-N
• XLogP: 14.19
• TPSA: 445.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 13
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.35
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172981636?

The IUPAC name of CID 172981636 (CID 172981636) is not available.

What is the SMILES notation for CID 172981636?

The canonical SMILES for CID 172981636 is C.C=C(ON)OO.CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/OC)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@H](C)[C@@]4(OCOC45COCO5)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@H]1C[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]12OCOC21COCO1.

What is the InChIKey of CID 172981636?

The InChIKey is FOGMBTLCHFHVAA-YQLXBZTHSA-N. The full InChI is InChI=1S/C29H40FNO7.C26H34FNO8.C25H34FNO6.C24H31FO6.C2H5NO3.CH4/c1-7-24(34)37-16-23(33)29(38-25(35)8-2)17(3)13-21-20-10-9-18-14-19(31-36-6)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5;1-15-8-19-18-5-4-16-9-17(28-36-11-21(30)31)6-7-22(16,2)25(18,27)20(29)10-23(19,3)26(15)24(34-14-35-26)12-32-13-33-24;1-15-9-19-18-6-5-16-10-17(27-29-4)7-8-21(16,2)24(18,26)20(28)11-22(19,3)25(15)23(32-14-33-25)12-30-13-31-23;1-14-8-18-17-5-4-15-9-16(26)6-7-20(15,2)23(17,25)19(27)10-21(18,3)24(14)22(30-13-31-24)11-28-12-29-22;1-2(5-3)6-4;/h11-12,14,17,20-22,32H,7-10,13,15-16H2,1-6H3;6-7,9,15,18-20,29H,4-5,8,10-14H2,1-3H3,(H,30,31);7-8,10,15,18-20,28H,5-6,9,11-14H2,1-4H3;6-7,9,14,17-19,27H,4-5,8,10-13H2,1-3H3;4H,1,3H2;1H4/b31-19+;28-17+;27-17+;;;/t17-,20-,21-,22-,26-,27-,28-,29-;15-,18-,19-,20-,22-,23-,24?,25-,26+;15-,18-,19-,20-,21-,22-,23?,24-,25+;14-,17-,18-,19-,20-,21-,22?,23-,24+;;/m0000../s1.

What are the key properties of CID 172981636?

CID 172981636 has a molecular weight of 2046.35 g/mol, XLogP of 14.19, 13 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172981636 is sourced from PubChem (CID 172981636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).