[56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol

C86H170O6 — CID 171666156

IUPAC[56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol
SMILESCC1CCCC(C)CCCC(C)CCC2CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1)CC2
InChIInChI=1S/C86H170O6/c1-69-27-15-29-71(3)37-21-43-79(11)57-61-89-67-85(65-87)91-63-59-81(13)45-23-39-73(5)30-16-28-70(2)36-20-42-78(10)52-53-83-49-25-47-75(7)33-17-31-72(4)38-22-44-80(12)58-62-90-68-86(66-88)92-64-60-82(14)46-24-40-74(6)32-18-34-76(8)48-26-50-84(56-55-83)54-51-77(9)41-19-35-69/h69-88H,15-68H2,1-14H3
InChIKeySUAYXMARQJEBDT-UHFFFAOYSA-N
MW1300.30 g/mol
LogP25.88
Rot. Bonds2

About [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol

[56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol (PubChem CID 171666156) has the molecular formula C86H170O6 and a molecular weight of 1300.30 g/mol. Its IUPAC name is [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol.

Molecular Properties

Compound Name[56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol
PubChem CID171666156
Molecular FormulaC86H170O6
Molecular Weight1300.30 g/mol
Exact Mass1299.30
IUPAC Name[56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol
SMILESCC1CCCC(C)CCCC(C)CCC2CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1)CC2
InChIInChI=1S/C86H170O6/c1-69-27-15-29-71(3)37-21-43-79(11)57-61-89-67-85(65-87)91-63-59-81(13)45-23-39-73(5)30-16-28-70(2)36-20-42-78(10)52-53-83-49-25-47-75(7)33-17-31-72(4)38-22-44-80(12)58-62-90-68-86(66-88)92-64-60-82(14)46-24-40-74(6)32-18-34-76(8)48-26-50-84(56-55-83)54-51-77(9)41-19-35-69/h69-88H,15-68H2,1-14H3
InChIKeySUAYXMARQJEBDT-UHFFFAOYSA-N
XLogP25.88
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001300.30
LogP ≤ 525.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol?
The IUPAC name of [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol (CID 171666156) is [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol.
What is the SMILES notation for [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol?
The canonical SMILES for [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol is CC1CCCC(C)CCCC(C)CCC2CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1)CC2.
What is the InChIKey of [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol?
The InChIKey is SUAYXMARQJEBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H170O6/c1-69-27-15-29-71(3)37-21-43-79(11)57-61-89-67-85(65-87)91-63-59-81(13)45-23-39-73(5)30-16-28-70(2)36-20-42-78(10)52-53-83-49-25-47-75(7)33-17-31-72(4)38-22-44-80(12)58-62-90-68-86(66-88)92-64-60-82(14)46-24-40-74(6)32-18-34-76(8)48-26-50-84(56-55-83)54-51-77(9)41-19-35-69/h69-88H,15-68H2,1-14H3.
What are the key properties of [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol?
[56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol has a molecular weight of 1300.30 g/mol, XLogP of 25.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [56-(hydroxymethyl)-4,8,12,16,25,29,33,37,44,48,52,61,65,69-tetradecamethyl-19,22,55,58-tetraoxabicyclo[38.32.2]tetraheptacontan-20-yl]methanol is sourced from PubChem (CID 171666156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).