[(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate

C41H79NO5 — CID 121330863

IUPAC[(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(CCCCCCC/C=C\C[C@H](O)CCCC(CC)CCCN(C)C)OC(=O)O
InChIInChI=1S/C41H79NO5/c1-5-7-8-21-30-38(43)31-22-17-13-9-11-15-19-24-34-40(47-41(45)46)35-25-20-16-12-10-14-18-23-32-39(44)33-26-28-37(6-2)29-27-36-42(3)4/h17-18,22-23,37-40,43-44H,5-16,19-21,24-36H2,1-4H3,(H,45,46)/b22-17-,23-18-/t37?,38-,39+,40?/m1/s1
InChIKeySQSGTHRSBANRRG-JKGUHKQISA-N
MW666.09 g/mol
LogP11.63
Rot. Bonds35

About [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate

[(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate (PubChem CID 121330863) has the molecular formula C41H79NO5 and a molecular weight of 666.09 g/mol. Its IUPAC name is [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate
PubChem CID121330863
Molecular FormulaC41H79NO5
Molecular Weight666.09 g/mol
Exact Mass665.60
IUPAC Name[(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(CCCCCCC/C=C\C[C@H](O)CCCC(CC)CCCN(C)C)OC(=O)O
InChIInChI=1S/C41H79NO5/c1-5-7-8-21-30-38(43)31-22-17-13-9-11-15-19-24-34-40(47-41(45)46)35-25-20-16-12-10-14-18-23-32-39(44)33-26-28-37(6-2)29-27-36-42(3)4/h17-18,22-23,37-40,43-44H,5-16,19-21,24-36H2,1-4H3,(H,45,46)/b22-17-,23-18-/t37?,38-,39+,40?/m1/s1
InChIKeySQSGTHRSBANRRG-JKGUHKQISA-N
XLogP11.63
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.09
LogP ≤ 511.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate?
The IUPAC name of [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate (CID 121330863) is [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate.
What is the SMILES notation for [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate?
The canonical SMILES for [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(CCCCCCC/C=C\C[C@H](O)CCCC(CC)CCCN(C)C)OC(=O)O.
What is the InChIKey of [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate?
The InChIKey is SQSGTHRSBANRRG-JKGUHKQISA-N. The full InChI is InChI=1S/C41H79NO5/c1-5-7-8-21-30-38(43)31-22-17-13-9-11-15-19-24-34-40(47-41(45)46)35-25-20-16-12-10-14-18-23-32-39(44)33-26-28-37(6-2)29-27-36-42(3)4/h17-18,22-23,37-40,43-44H,5-16,19-21,24-36H2,1-4H3,(H,45,46)/b22-17-,23-18-/t37?,38-,39+,40?/m1/s1.
What are the key properties of [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate?
[(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate has a molecular weight of 666.09 g/mol, XLogP of 11.63, 35 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9Z,26Z,29R)-36-(dimethylamino)-33-ethyl-7,29-dihydroxyhexatriaconta-9,26-dien-18-yl] hydrogen carbonate is sourced from PubChem (CID 121330863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).