(8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid

C39H64O8 — CID 143880224

IUPAC(8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid
SMILESC=C1CC2/C=C\C(C)(C)C3(O)CCCC(CC(CC)OC(=O)CCCC4CC(=C)CC(CC(C1)O2)O4)O3.CCCCCCCC(=O)O
InChIInChI=1S/C31H48O6.C8H16O2/c1-6-23-19-26-10-8-13-31(33,37-26)30(4,5)14-12-25-16-22(3)18-28(35-25)20-27-17-21(2)15-24(34-27)9-7-11-29(32)36-23;1-2-3-4-5-6-7-8(9)10/h12,14,23-28,33H,2-3,6-11,13,15-20H2,1,4-5H3;2-7H2,1H3,(H,9,10)/b14-12-;
InChIKeyBIVVPOBINXGTHQ-CTMPBGLUSA-N
MW660.93 g/mol
LogP8.75
Rot. Bonds7

About (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid

(8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid (PubChem CID 143880224) has the molecular formula C39H64O8 and a molecular weight of 660.93 g/mol. Its IUPAC name is (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid.

Molecular Properties

Compound Name(8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid
PubChem CID143880224
Molecular FormulaC39H64O8
Molecular Weight660.93 g/mol
Exact Mass660.46
IUPAC Name(8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid
SMILESC=C1CC2/C=C\C(C)(C)C3(O)CCCC(CC(CC)OC(=O)CCCC4CC(=C)CC(CC(C1)O2)O4)O3.CCCCCCCC(=O)O
InChIInChI=1S/C31H48O6.C8H16O2/c1-6-23-19-26-10-8-13-31(33,37-26)30(4,5)14-12-25-16-22(3)18-28(35-25)20-27-17-21(2)15-24(34-27)9-7-11-29(32)36-23;1-2-3-4-5-6-7-8(9)10/h12,14,23-28,33H,2-3,6-11,13,15-20H2,1,4-5H3;2-7H2,1H3,(H,9,10)/b14-12-;
InChIKeyBIVVPOBINXGTHQ-CTMPBGLUSA-N
XLogP8.75
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid?
The IUPAC name of (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid (CID 143880224) is (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid.
What is the SMILES notation for (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid?
The canonical SMILES for (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid is C=C1CC2/C=C\C(C)(C)C3(O)CCCC(CC(CC)OC(=O)CCCC4CC(=C)CC(CC(C1)O2)O4)O3.CCCCCCCC(=O)O.
What is the InChIKey of (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid?
The InChIKey is BIVVPOBINXGTHQ-CTMPBGLUSA-N. The full InChI is InChI=1S/C31H48O6.C8H16O2/c1-6-23-19-26-10-8-13-31(33,37-26)30(4,5)14-12-25-16-22(3)18-28(35-25)20-27-17-21(2)15-24(34-27)9-7-11-29(32)36-23;1-2-3-4-5-6-7-8(9)10/h12,14,23-28,33H,2-3,6-11,13,15-20H2,1,4-5H3;2-7H2,1H3,(H,9,10)/b14-12-;.
What are the key properties of (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid?
(8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid has a molecular weight of 660.93 g/mol, XLogP of 8.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-17-ethyl-11-hydroxy-10,10-dimethyl-5,25-dimethylidene-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-19-one;octanoic acid is sourced from PubChem (CID 143880224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).