31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one

C41H62O3 — CID 162934999

IUPAC31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one
SMILESCOC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O
InChIInChI=1S/C41H62O3/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/h12-15,17,19-23,25-27,29,43H,16,18,24,28,30-32H2,1-11H3
InChIKeyROEFDDKNUCSGSE-UHFFFAOYSA-N
MW602.94 g/mol
LogP11.38
Rot. Bonds20

About 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one

31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one (PubChem CID 162934999) has the molecular formula C41H62O3 and a molecular weight of 602.94 g/mol. Its IUPAC name is 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one.

Molecular Properties

Compound Name31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one
PubChem CID162934999
Molecular FormulaC41H62O3
Molecular Weight602.94 g/mol
Exact Mass602.47
IUPAC Name31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one
SMILESCOC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O
InChIInChI=1S/C41H62O3/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/h12-15,17,19-23,25-27,29,43H,16,18,24,28,30-32H2,1-11H3
InChIKeyROEFDDKNUCSGSE-UHFFFAOYSA-N
XLogP11.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.94
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one?
The IUPAC name of 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one (CID 162934999) is 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one.
What is the SMILES notation for 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one?
The canonical SMILES for 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one is COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O.
What is the InChIKey of 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one?
The InChIKey is ROEFDDKNUCSGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O3/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/h12-15,17,19-23,25-27,29,43H,16,18,24,28,30-32H2,1-11H3.
What are the key properties of 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one?
31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one has a molecular weight of 602.94 g/mol, XLogP of 11.38, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,26-decaen-5-one is sourced from PubChem (CID 162934999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).