[(20R,56R)-56-(hydroxymethyl)-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]methanol

C86H170O6 — CID 134733045

IUPAC[(20R,56R)-56-(hydroxymethyl)-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]methanol
SMILESCC1CCCC(C)CCCC(C)CCC(C)C2CCC(C)CCCC(C)CCCC(C)CCO[C@H](CO)COCCC(C)CCCC(C)CCCC(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO[C@H](CO)COCCC(C)CCC1)C2
InChIInChI=1S/C86H170O6/c1-68-27-16-29-70(3)36-22-43-78(11)55-59-89-66-85(64-87)91-61-57-80(13)45-24-38-72(5)30-17-28-69(2)34-20-41-76(9)50-53-83-48-26-47-74(7)32-18-31-71(4)37-23-44-79(12)56-60-90-67-86(65-88)92-62-58-81(14)46-25-39-73(6)35-21-42-77(10)51-54-84(63-83)82(15)52-49-75(8)40-19-33-68/h68-88H,16-67H2,1-15H3/t68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85-,86-/m1/s1
InChIKeyGNMPGYYYIIQYJX-IJKJLLFGSA-N
MW1300.30 g/mol
LogP25.74
Rot. Bonds2

About [(20R,56R)-56-(hydroxymethyl)-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]methanol

[(20R,56R)-56-(hydroxymethyl)-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]methanol (PubChem CID 134733045) has the molecular formula C86H170O6 and a molecular weight of 1300.30 g/mol. Its IUPAC name is [(20R,56R)-56-(hydroxymethyl)-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]methanol.

Molecular Properties

Compound Name[(20R,56R)-56-(hydroxymethyl)-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]methanol
PubChem CID134733045
Molecular FormulaC86H170O6
Molecular Weight1300.30 g/mol
Exact Mass1299.30
IUPAC Name[(20R,56R)-56-(hydroxymethyl)-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]methanol
SMILESCC1CCCC(C)CCCC(C)CCC(C)C2CCC(C)CCCC(C)CCCC(C)CCO[C@H](CO)COCCC(C)CCCC(C)CCCC(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO[C@H](CO)COCCC(C)CCC1)C2
InChIInChI=1S/C86H170O6/c1-68-27-16-29-70(3)36-22-43-78(11)55-59-89-66-85(64-87)91-61-57-80(13)45-24-38-72(5)30-17-28-69(2)34-20-41-76(9)50-53-83-48-26-47-74(7)32-18-31-71(4)37-23-44-79(12)56-60-90-67-86(65-88)92-62-58-81(14)46-25-39-73(6)35-21-42-77(10)51-54-84(63-83)82(15)52-49-75(8)40-19-33-68/h68-88H,16-67H2,1-15H3/t68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85-,86-/m1/s1
InChIKeyGNMPGYYYIIQYJX-IJKJLLFGSA-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 [(20R,56R)-56-(hydroxymethyl)-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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(20R,56R)-56-(hydroxymethyl)-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]methanol?
The IUPAC name of [(20R,56R)-56-(hydroxymethyl)-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]methanol (CID 134733045) is [(20R,56R)-56-(hydroxymethyl)-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]methanol.
What is the SMILES notation for [(20R,56R)-56-(hydroxymethyl)-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]methanol?
The canonical SMILES for [(20R,56R)-56-(hydroxymethyl)-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]methanol is CC1CCCC(C)CCCC(C)CCC(C)C2CCC(C)CCCC(C)CCCC(C)CCO[C@H](CO)COCCC(C)CCCC(C)CCCC(C)CCCC(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO[C@H](CO)COCCC(C)CCC1)C2.
What is the InChIKey of [(20R,56R)-56-(hydroxymethyl)-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]methanol?
The InChIKey is GNMPGYYYIIQYJX-IJKJLLFGSA-N. The full InChI is InChI=1S/C86H170O6/c1-68-27-16-29-70(3)36-22-43-78(11)55-59-89-66-85(64-87)91-61-57-80(13)45-24-38-72(5)30-17-28-69(2)34-20-41-76(9)50-53-83-48-26-47-74(7)32-18-31-71(4)37-23-44-79(12)56-60-90-67-86(65-88)92-62-58-81(14)46-25-39-73(6)35-21-42-77(10)51-54-84(63-83)82(15)52-49-75(8)40-19-33-68/h68-88H,16-67H2,1-15H3/t68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85-,86-/m1/s1.
What are the key properties of [(20R,56R)-56-(hydroxymethyl)-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]methanol?
[(20R,56R)-56-(hydroxymethyl)-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]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 [(20R,56R)-56-(hydroxymethyl)-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]methanol is sourced from PubChem (CID 134733045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).