4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid

C55H96O18 — CID 162927860

IUPAC4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid
SMILESCC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(C(C)C(O)CCC(=O)O)OC1=O
InChIInChI=1S/C55H96O18/c1-30-14-10-11-18-44(61)36(7)53(70)31(2)15-12-16-33(4)55(72)73-50(35(6)45(62)22-23-51(67)68)19-13-17-39(56)25-40(57)27-46(63)37(8)54(71)38(9)47(64)28-41(58)26-42(59)29-49(66)48(65)24-34(5)52(69)32(3)20-21-43(30)60/h10,13-14,16-17,20-21,24,30-32,35-50,52-54,56-66,69-71H,11-12,15,18-19,22-23,25-29H2,1-9H3,(H,67,68)
InChIKeyRLRNTBAPWLVFKZ-UHFFFAOYSA-N
MW1045.35 g/mol
LogP2.74
Rot. Bonds5

About 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid

4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid (PubChem CID 162927860) has the molecular formula C55H96O18 and a molecular weight of 1045.35 g/mol. Its IUPAC name is 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid.

Molecular Properties

Compound Name4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid
PubChem CID162927860
Molecular FormulaC55H96O18
Molecular Weight1045.35 g/mol
Exact Mass1044.66
IUPAC Name4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid
SMILESCC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(C(C)C(O)CCC(=O)O)OC1=O
InChIInChI=1S/C55H96O18/c1-30-14-10-11-18-44(61)36(7)53(70)31(2)15-12-16-33(4)55(72)73-50(35(6)45(62)22-23-51(67)68)19-13-17-39(56)25-40(57)27-46(63)37(8)54(71)38(9)47(64)28-41(58)26-42(59)29-49(66)48(65)24-34(5)52(69)32(3)20-21-43(30)60/h10,13-14,16-17,20-21,24,30-32,35-50,52-54,56-66,69-71H,11-12,15,18-19,22-23,25-29H2,1-9H3,(H,67,68)
InChIKeyRLRNTBAPWLVFKZ-UHFFFAOYSA-N
XLogP2.74
TPSA346.82 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.35
LogP ≤ 52.74
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid?
The IUPAC name of 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid (CID 162927860) is 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid.
What is the SMILES notation for 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid?
The canonical SMILES for 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid is CC1=CCCC(C)C(O)C(C)C(O)CCC=CC(C)C(O)C=CC(C)C(O)C(C)=CC(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C=CCC(C(C)C(O)CCC(=O)O)OC1=O.
What is the InChIKey of 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid?
The InChIKey is RLRNTBAPWLVFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H96O18/c1-30-14-10-11-18-44(61)36(7)53(70)31(2)15-12-16-33(4)55(72)73-50(35(6)45(62)22-23-51(67)68)19-13-17-39(56)25-40(57)27-46(63)37(8)54(71)38(9)47(64)28-41(58)26-42(59)29-49(66)48(65)24-34(5)52(69)32(3)20-21-43(30)60/h10,13-14,16-17,20-21,24,30-32,35-50,52-54,56-66,69-71H,11-12,15,18-19,22-23,25-29H2,1-9H3,(H,67,68).
What are the key properties of 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid?
4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid has a molecular weight of 1045.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl)hexanoic acid is sourced from PubChem (CID 162927860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).