12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate

C44H52F34O7 — CID 18391326

About 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate

12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate (PubChem CID 18391326) has the molecular formula C44H52F34O7 and a molecular weight of 1338.82 g/mol. Its IUPAC name is 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate.

Molecular Properties

• Compound Name: 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate
• PubChem CID: 18391326
• Molecular Formula: C44H52F34O7
• Molecular Weight: 1338.82 g/mol
• Exact Mass: 1338.32
• IUPAC Name: 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate
• SMILES: O=C(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C44H52F34O7/c45-29(46,31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)20-16-12-8-4-1-3-7-11-15-19-23(79)24(80)25(81)26(82)27(83)28(84)85-22-18-14-10-6-2-5-9-13-17-21-30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h24-27,80-83H,1-22H2/t24-,25+,26+,27-/m0/s1
• InChIKey: RNYJZZLURNBRJA-YAOOYPAMSA-N
• XLogP: 15.75
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1338.82
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate?

The IUPAC name of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate (CID 18391326) is 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate.

What is the SMILES notation for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate?

The canonical SMILES for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate is O=C(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate?

The InChIKey is RNYJZZLURNBRJA-YAOOYPAMSA-N. The full InChI is InChI=1S/C44H52F34O7/c45-29(46,31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)20-16-12-8-4-1-3-7-11-15-19-23(79)24(80)25(81)26(82)27(83)28(84)85-22-18-14-10-6-2-5-9-13-17-21-30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h24-27,80-83H,1-22H2/t24-,25+,26+,27-/m0/s1.

What are the key properties of 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate?

12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate has a molecular weight of 1338.82 g/mol, XLogP of 15.75, 41 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecyl (2S,3R,4S,5R)-18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-heptadecafluoro-2,3,4,5-tetrahydroxy-6-oxopentacosanoate is sourced from PubChem (CID 18391326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).