(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one

C41H60O3 — CID 87443722

IUPAC(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one
SMILESCOC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C41H60O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-17,19-27,29,43H,18,28,30-32H2,1-11H3/b13-12+,21-14+,22-15+,24-16+,27-17+,33-19+,34-20+,35-23+,36-25+,37-26+,38-29+
InChIKeyGNQGCRSAOCMLSV-NELSBDBUSA-N
MW600.93 g/mol
LogP11.16
Rot. Bonds19

About (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one (PubChem CID 87443722) has the molecular formula C41H60O3 and a molecular weight of 600.93 g/mol. Its IUPAC name is (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one.

Molecular Properties

Compound Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one
PubChem CID87443722
Molecular FormulaC41H60O3
Molecular Weight600.93 g/mol
Exact Mass600.45
IUPAC Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one
SMILESCOC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C41H60O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-17,19-27,29,43H,18,28,30-32H2,1-11H3/b13-12+,21-14+,22-15+,24-16+,27-17+,33-19+,34-20+,35-23+,36-25+,37-26+,38-29+
InChIKeyGNQGCRSAOCMLSV-NELSBDBUSA-N
XLogP11.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.93
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one?
The IUPAC name of (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one (CID 87443722) is (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one.
What is the SMILES notation for (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one?
The canonical SMILES for (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one is COC(C)(C)CCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O.
What is the InChIKey of (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one?
The InChIKey is GNQGCRSAOCMLSV-NELSBDBUSA-N. The full InChI is InChI=1S/C41H60O3/c1-33(21-14-23-35(3)24-16-26-37(5)28-18-31-40(7,8)43)19-12-13-20-34(2)22-15-25-36(4)27-17-29-38(6)39(42)30-32-41(9,10)44-11/h12-17,19-27,29,43H,18,28,30-32H2,1-11H3/b13-12+,21-14+,22-15+,24-16+,27-17+,33-19+,34-20+,35-23+,36-25+,37-26+,38-29+.
What are the key properties of (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one?
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one has a molecular weight of 600.93 g/mol, XLogP of 11.16, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-5-one is sourced from PubChem (CID 87443722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).