methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate

C44H60F17NO13 — CID 11062171

About methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate

methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate (PubChem CID 11062171) has the molecular formula C44H60F17NO13 and a molecular weight of 1133.92 g/mol. Its IUPAC name is methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate
• PubChem CID: 11062171
• Molecular Formula: C44H60F17NO13
• Molecular Weight: 1133.92 g/mol
• Exact Mass: 1133.38
• IUPAC Name: methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate
• SMILES: COC(=O)CCCCCCCCCCC(=O)N(CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C44H60F17NO13/c1-26(63)71-25-30-33(72-27(2)64)34(73-28(3)65)35(74-29(4)66)36(75-30)70-24-23-62(31(67)19-15-11-8-6-7-9-12-16-20-32(68)69-5)22-18-14-10-13-17-21-37(45,46)38(47,48)39(49,50)40(51,52)41(53,54)42(55,56)43(57,58)44(59,60)61/h30,33-36H,6-25H2,1-5H3/t30-,33+,34+,35-,36-/m1/s1
• InChIKey: XKAWAXDNLJGQTB-AACMMHMGSA-N
• XLogP: 10.34
• TPSA: 170.27 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.92
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate?

The IUPAC name of methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate (CID 11062171) is methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate.

What is the SMILES notation for methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate?

The canonical SMILES for methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate is COC(=O)CCCCCCCCCCC(=O)N(CCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate?

The InChIKey is XKAWAXDNLJGQTB-AACMMHMGSA-N. The full InChI is InChI=1S/C44H60F17NO13/c1-26(63)71-25-30-33(72-27(2)64)34(73-28(3)65)35(74-29(4)66)36(75-30)70-24-23-62(31(67)19-15-11-8-6-7-9-12-16-20-32(68)69-5)22-18-14-10-13-17-21-37(45,46)38(47,48)39(49,50)40(51,52)41(53,54)42(55,56)43(57,58)44(59,60)61/h30,33-36H,6-25H2,1-5H3/t30-,33+,34+,35-,36-/m1/s1.

What are the key properties of methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate?

methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate has a molecular weight of 1133.92 g/mol, XLogP of 10.34, 34 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 12-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadecyl-[2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-12-oxododecanoate is sourced from PubChem (CID 11062171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).