[9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol

C86H170O6 — CID 102319027

IUPAC[9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol
SMILESCC1CCCC(C)CCCC(C)CCC(C)CCCC(C)C2CCC(CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1)C2
InChIInChI=1S/C86H170O6/c1-68-27-16-30-71(4)37-23-43-79(12)56-60-90-67-86(65-88)92-62-58-81(14)46-26-48-83-53-54-84(63-83)82(15)47-25-45-77(10)52-51-76(9)41-21-35-69(2)28-17-31-72(5)36-22-42-78(11)55-59-89-66-85(64-87)91-61-57-80(13)44-24-38-73(6)32-18-29-70(3)34-20-40-75(8)50-49-74(7)39-19-33-68/h68-88H,16-67H2,1-15H3
InChIKeyUGMSKANKNVUMAS-UHFFFAOYSA-N
MW1300.30 g/mol
LogP25.74
Rot. Bonds2

About [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol

[9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol (PubChem CID 102319027) has the molecular formula C86H170O6 and a molecular weight of 1300.30 g/mol. Its IUPAC name is [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol.

Molecular Properties

Compound Name[9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol
PubChem CID102319027
Molecular FormulaC86H170O6
Molecular Weight1300.30 g/mol
Exact Mass1299.30
IUPAC Name[9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol
SMILESCC1CCCC(C)CCCC(C)CCC(C)CCCC(C)C2CCC(CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1)C2
InChIInChI=1S/C86H170O6/c1-68-27-16-30-71(4)37-23-43-79(12)56-60-90-67-86(65-88)92-62-58-81(14)46-26-48-83-53-54-84(63-83)82(15)47-25-45-77(10)52-51-76(9)41-21-35-69(2)28-17-31-72(5)36-22-42-78(11)55-59-89-66-85(64-87)91-61-57-80(13)44-24-38-73(6)32-18-29-70(3)34-20-40-75(8)50-49-74(7)39-19-33-68/h68-88H,16-67H2,1-15H3
InChIKeyUGMSKANKNVUMAS-UHFFFAOYSA-N
XLogP25.74
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 ≤ 525.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol with MolForge

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Related Compounds

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CID 171666156
[(2R,7R,11R,15S,19S,22S,26S,30R,34R,38R,43R,47R,51S,55S,58R,62S,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol
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[2,6,9,13,21,30,38,42,45,49,50,52,56,65-tetradecamethyl-61-(piperazin-1-ylmethyl)-24,27,59,62-tetraoxatetracyclo[67.2.1.114,17.134,37]tetraheptacontan-25-yl]methanol
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[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
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(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-[[61-(hydroxymethyl)-2,6,9,13,21,30,34,38,42,45,49,53,57,66-tetradecamethyl-24,27,60,63-tetraoxatricyclo[68.2.1.114,17]tetraheptacontan-25-yl]methoxy]oxan-2-yl]methoxymethoxy]oxane-3,4,5-triol
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Frequently Asked Questions

What is the IUPAC name of [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol?
The IUPAC name of [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol (CID 102319027) is [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol.
What is the SMILES notation for [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol?
The canonical SMILES for [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol is CC1CCCC(C)CCCC(C)CCC(C)CCCC(C)C2CCC(CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1)C2.
What is the InChIKey of [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol?
The InChIKey is UGMSKANKNVUMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H170O6/c1-68-27-16-30-71(4)37-23-43-79(12)56-60-90-67-86(65-88)92-62-58-81(14)46-26-48-83-53-54-84(63-83)82(15)47-25-45-77(10)52-51-76(9)41-21-35-69(2)28-17-31-72(5)36-22-42-78(11)55-59-89-66-85(64-87)91-61-57-80(13)44-24-38-73(6)32-18-29-70(3)34-20-40-75(8)50-49-74(7)39-19-33-68/h68-88H,16-67H2,1-15H3.
What are the key properties of [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol?
[9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol has a molecular weight of 1300.30 g/mol, XLogP of 25.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(hydroxymethyl)-5,14,18,22,26,29,33,37,41,50,54,58,62,65,69-pentadecamethyl-8,11,44,47-tetraoxabicyclo[68.2.1]triheptacontan-45-yl]methanol is sourced from PubChem (CID 102319027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).