[(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C32H51F3N2O8 — CID 10908421

IUPAC[(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESC=CCC[C@@H](CC)C(=O)NCCC[C@@H](CC)[C@@H](CCC(=C)C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C32H51F3N2O8/c1-9-12-14-24(11-3)29(40)36-18-13-15-23(10-2)25(17-16-19(4)5)45-30-28(44-22(8)39)26(37-31(41)32(33,34)35)27(20(6)42-30)43-21(7)38/h9,20,23-28,30H,1,4,10-18H2,2-3,5-8H3,(H,36,40)(H,37,41)/t20-,23+,24+,25+,26+,27+,28+,30-/m0/s1
InChIKeyCLQLBWRGALRZQH-VZLQGKTJSA-N
MW648.76 g/mol
LogP5.30
Rot. Bonds19

About [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 10908421) has the molecular formula C32H51F3N2O8 and a molecular weight of 648.76 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID10908421
Molecular FormulaC32H51F3N2O8
Molecular Weight648.76 g/mol
Exact Mass648.36
IUPAC Name[(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESC=CCC[C@@H](CC)C(=O)NCCC[C@@H](CC)[C@@H](CCC(=C)C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O
InChIInChI=1S/C32H51F3N2O8/c1-9-12-14-24(11-3)29(40)36-18-13-15-23(10-2)25(17-16-19(4)5)45-30-28(44-22(8)39)26(37-31(41)32(33,34)35)27(20(6)42-30)43-21(7)38/h9,20,23-28,30H,1,4,10-18H2,2-3,5-8H3,(H,36,40)(H,37,41)/t20-,23+,24+,25+,26+,27+,28+,30-/m0/s1
InChIKeyCLQLBWRGALRZQH-VZLQGKTJSA-N
XLogP5.30
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 10908421) is [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is C=CCC[C@@H](CC)C(=O)NCCC[C@@H](CC)[C@@H](CCC(=C)C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is CLQLBWRGALRZQH-VZLQGKTJSA-N. The full InChI is InChI=1S/C32H51F3N2O8/c1-9-12-14-24(11-3)29(40)36-18-13-15-23(10-2)25(17-16-19(4)5)45-30-28(44-22(8)39)26(37-31(41)32(33,34)35)27(20(6)42-30)43-21(7)38/h9,20,23-28,30H,1,4,10-18H2,2-3,5-8H3,(H,36,40)(H,37,41)/t20-,23+,24+,25+,26+,27+,28+,30-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 648.76 g/mol, XLogP of 5.30, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-5-acetyloxy-6-[(5R,6R)-6-ethyl-9-[[(2R)-2-ethylhex-5-enoyl]amino]-2-methylnon-1-en-5-yl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 10908421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).