(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate

C77H124F5N3O20 — CID 159579838

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate
SMILESCC(=O)OCC1O[C@@H](OCCCCCCCC(=O)CCOCC(COCCC(=O)NCCCCCCC[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)(COCCC(=O)NCCCCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)NC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C77H124F5N3O20/c1-48-51(4)61(102-62(52(48)5)42-99-57(10)86)29-22-16-13-17-23-35-83-65(90)33-40-95-46-77(85-67(92)30-27-31-68(93)105-74-72(81)70(79)69(78)71(80)73(74)82,45-94-39-32-60(89)28-21-15-14-19-25-37-97-75-55(8)49(2)53(6)63(103-75)43-100-58(11)87)47-96-41-34-66(91)84-36-24-18-20-26-38-98-76-56(9)50(3)54(7)64(104-76)44-101-59(12)88/h48-56,61-64,75-76H,13-47H2,1-12H3,(H,83,90)(H,84,91)(H,85,92)/t48-,49+,50+,51?,52-,53-,54-,55?,56?,61+,62?,63?,64?,75-,76-,77?/m1/s1
InChIKeyWHROOEJHQYNMBJ-XHYMFZEXSA-N
MW1506.83 g/mol
LogP12.24
Rot. Bonds52

About (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate (PubChem CID 159579838) has the molecular formula C77H124F5N3O20 and a molecular weight of 1506.83 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate
PubChem CID159579838
Molecular FormulaC77H124F5N3O20
Molecular Weight1506.83 g/mol
Exact Mass1505.87
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate
SMILESCC(=O)OCC1O[C@@H](OCCCCCCCC(=O)CCOCC(COCCC(=O)NCCCCCCC[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)(COCCC(=O)NCCCCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)NC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C77H124F5N3O20/c1-48-51(4)61(102-62(52(48)5)42-99-57(10)86)29-22-16-13-17-23-35-83-65(90)33-40-95-46-77(85-67(92)30-27-31-68(93)105-74-72(81)70(79)69(78)71(80)73(74)82,45-94-39-32-60(89)28-21-15-14-19-25-37-97-75-55(8)49(2)53(6)63(103-75)43-100-58(11)87)47-96-41-34-66(91)84-36-24-18-20-26-38-98-76-56(9)50(3)54(7)64(104-76)44-101-59(12)88/h48-56,61-64,75-76H,13-47H2,1-12H3,(H,83,90)(H,84,91)(H,85,92)/t48-,49+,50+,51?,52-,53-,54-,55?,56?,61+,62?,63?,64?,75-,76-,77?/m1/s1
InChIKeyWHROOEJHQYNMBJ-XHYMFZEXSA-N
XLogP12.24
TPSA283.41 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds52
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.83
LogP ≤ 512.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate (CID 159579838) is (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate is CC(=O)OCC1O[C@@H](OCCCCCCCC(=O)CCOCC(COCCC(=O)NCCCCCCC[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)(COCCC(=O)NCCCCCCO[C@@H]2OC(COC(C)=O)[C@H](C)[C@H](C)C2C)NC(=O)CCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(C)[C@@H](C)[C@H]1C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate?
The InChIKey is WHROOEJHQYNMBJ-XHYMFZEXSA-N. The full InChI is InChI=1S/C77H124F5N3O20/c1-48-51(4)61(102-62(52(48)5)42-99-57(10)86)29-22-16-13-17-23-35-83-65(90)33-40-95-46-77(85-67(92)30-27-31-68(93)105-74-72(81)70(79)69(78)71(80)73(74)82,45-94-39-32-60(89)28-21-15-14-19-25-37-97-75-55(8)49(2)53(6)63(103-75)43-100-58(11)87)47-96-41-34-66(91)84-36-24-18-20-26-38-98-76-56(9)50(3)54(7)64(104-76)44-101-59(12)88/h48-56,61-64,75-76H,13-47H2,1-12H3,(H,83,90)(H,84,91)(H,85,92)/t48-,49+,50+,51?,52-,53-,54-,55?,56?,61+,62?,63?,64?,75-,76-,77?/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate?
(2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1506.83 g/mol, XLogP of 12.24, 52 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-[[1-[3-[7-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]heptylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-3-[10-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3-oxodecoxy]propan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 159579838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).