[(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate

C90H174O8 — CID 134766839

IUPAC[(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)C2CCC(C)CCCC(C)CCCC(C)CCO[C@H](COC(C)=O)COCCC(C)CCCC(C)CCCC(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO1)C2
InChIInChI=1S/C90H174O8/c1-70-29-18-31-72(3)38-24-45-80(11)57-61-93-66-89(68-97-85(16)91)95-63-59-82(13)47-26-40-74(5)32-19-30-71(2)36-22-43-78(9)52-55-87-50-28-49-76(7)34-20-33-73(4)39-25-46-81(12)58-62-94-67-90(69-98-86(17)92)96-64-60-83(14)48-27-41-75(6)37-23-44-79(10)53-56-88(65-87)84(15)54-51-77(8)42-21-35-70/h70-84,87-90H,18-69H2,1-17H3/t70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,87?,88?,89-,90-/m0/s1
InChIKeySJKHKARFRHWFRF-HAEWYRFDSA-N
MW1384.37 g/mol
LogP26.88
Rot. Bonds4

About [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate

[(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate (PubChem CID 134766839) has the molecular formula C90H174O8 and a molecular weight of 1384.37 g/mol. Its IUPAC name is [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate.

Molecular Properties

Compound Name[(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate
PubChem CID134766839
Molecular FormulaC90H174O8
Molecular Weight1384.37 g/mol
Exact Mass1383.32
IUPAC Name[(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)C2CCC(C)CCCC(C)CCCC(C)CCO[C@H](COC(C)=O)COCCC(C)CCCC(C)CCCC(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO1)C2
InChIInChI=1S/C90H174O8/c1-70-29-18-31-72(3)38-24-45-80(11)57-61-93-66-89(68-97-85(16)91)95-63-59-82(13)47-26-40-74(5)32-19-30-71(2)36-22-43-78(9)52-55-87-50-28-49-76(7)34-20-33-73(4)39-25-46-81(12)58-62-94-67-90(69-98-86(17)92)96-64-60-83(14)48-27-41-75(6)37-23-44-79(10)53-56-88(65-87)84(15)54-51-77(8)42-21-35-70/h70-84,87-90H,18-69H2,1-17H3/t70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,87?,88?,89-,90-/m0/s1
InChIKeySJKHKARFRHWFRF-HAEWYRFDSA-N
XLogP26.88
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001384.37
LogP ≤ 526.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate?
The IUPAC name of [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate (CID 134766839) is [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate.
What is the SMILES notation for [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate?
The canonical SMILES for [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate is CC(=O)OC[C@@H]1COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)C2CCC(C)CCCC(C)CCCC(C)CCO[C@H](COC(C)=O)COCCC(C)CCCC(C)CCCC(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO1)C2.
What is the InChIKey of [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate?
The InChIKey is SJKHKARFRHWFRF-HAEWYRFDSA-N. The full InChI is InChI=1S/C90H174O8/c1-70-29-18-31-72(3)38-24-45-80(11)57-61-93-66-89(68-97-85(16)91)95-63-59-82(13)47-26-40-74(5)32-19-30-71(2)36-22-43-78(9)52-55-87-50-28-49-76(7)34-20-33-73(4)39-25-46-81(12)58-62-94-67-90(69-98-86(17)92)96-64-60-83(14)48-27-41-75(6)37-23-44-79(10)53-56-88(65-87)84(15)54-51-77(8)42-21-35-70/h70-84,87-90H,18-69H2,1-17H3/t70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,87?,88?,89-,90-/m0/s1.
What are the key properties of [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate?
[(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate has a molecular weight of 1384.37 g/mol, XLogP of 26.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(20S,56S)-56-(acetyloxymethyl)-4,8,12,16,25,29,33,37,40,44,48,52,61,65,69-pentadecamethyl-19,22,55,58-tetraoxabicyclo[39.31.1]triheptacontan-20-yl]methyl acetate is sourced from PubChem (CID 134766839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).