[5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol

C86H156O6 — CID 135370579

IUPAC[5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol
SMILESCC1CCCC(C)CCC(C)CCCC(C)C2CCC(C2)C2CCC3(CCOC(CO)COCCC4CCC(C4)C4CCC(C4)C(C)CCCC(C)CCC(C)CCCC(C)C4CCC(C4)C4CCC(CCOC(CO)COCCC5CCC(C5)C(CCC1)C3)C4)C2
InChIInChI=1S/C86H156O6/c1-62-14-9-15-63(2)24-25-64(3)18-12-22-69(8)75-36-39-81(55-75)83-40-44-86(57-83)45-49-92-85(59-88)61-90-46-41-70-28-31-76(50-70)79-37-34-73(53-79)67(6)20-10-16-65(4)26-27-66(5)17-11-21-68(7)74-35-38-80(54-74)77-32-29-72(51-77)43-48-91-84(58-87)60-89-47-42-71-30-33-78(52-71)82(56-86)23-13-19-62/h62-85,87-88H,9-61H2,1-8H3
InChIKeyVVFGLWZYRPETRI-UHFFFAOYSA-N
MW1286.19 g/mol
LogP23.15
Rot. Bonds2

About [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol

[5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol (PubChem CID 135370579) has the molecular formula C86H156O6 and a molecular weight of 1286.19 g/mol. Its IUPAC name is [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol
PubChem CID135370579
Molecular FormulaC86H156O6
Molecular Weight1286.19 g/mol
Exact Mass1285.19
IUPAC Name[5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol
SMILESCC1CCCC(C)CCC(C)CCCC(C)C2CCC(C2)C2CCC3(CCOC(CO)COCCC4CCC(C4)C4CCC(C4)C(C)CCCC(C)CCC(C)CCCC(C)C4CCC(C4)C4CCC(CCOC(CO)COCCC5CCC(C5)C(CCC1)C3)C4)C2
InChIInChI=1S/C86H156O6/c1-62-14-9-15-63(2)24-25-64(3)18-12-22-69(8)75-36-39-81(55-75)83-40-44-86(57-83)45-49-92-85(59-88)61-90-46-41-70-28-31-76(50-70)79-37-34-73(53-79)67(6)20-10-16-65(4)26-27-66(5)17-11-21-68(7)74-35-38-80(54-74)77-32-29-72(51-77)43-48-91-84(58-87)60-89-47-42-71-30-33-78(52-71)82(56-86)23-13-19-62/h62-85,87-88H,9-61H2,1-8H3
InChIKeyVVFGLWZYRPETRI-UHFFFAOYSA-N
XLogP23.15
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001286.19
LogP ≤ 523.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol (CID 135370579) is [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol is CC1CCCC(C)CCC(C)CCCC(C)C2CCC(C2)C2CCC3(CCOC(CO)COCCC4CCC(C4)C4CCC(C4)C(C)CCCC(C)CCC(C)CCCC(C)C4CCC(C4)C4CCC(CCOC(CO)COCCC5CCC(C5)C(CCC1)C3)C4)C2.
What is the InChIKey of [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol?
The InChIKey is VVFGLWZYRPETRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H156O6/c1-62-14-9-15-63(2)24-25-64(3)18-12-22-69(8)75-36-39-81(55-75)83-40-44-86(57-83)45-49-92-85(59-88)61-90-46-41-70-28-31-76(50-70)79-37-34-73(53-79)67(6)20-10-16-65(4)26-27-66(5)17-11-21-68(7)74-35-38-80(54-74)77-32-29-72(51-77)43-48-91-84(58-87)60-89-47-42-71-30-33-78(52-71)82(56-86)23-13-19-62/h62-85,87-88H,9-61H2,1-8H3.
What are the key properties of [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol?
[5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol has a molecular weight of 1286.19 g/mol, XLogP of 23.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-18,22,25,29,54,58,61,65-octamethyl-4,7,40,43-tetraoxanonacyclo[48.22.1.11,70.110,13.114,17.130,33.134,37.146,49.166,69]octacontan-41-yl]methanol is sourced from PubChem (CID 135370579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).