[3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate

C30H48NO10P — CID 6443978

IUPAC[3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCCC(/C=C/C=C/C(O)CC(OP(=O)(O)O)C(O)(/C=C/C2OC(=O)C=CC2CC)CCN)C1
InChIInChI=1S/C30H48NO10P/c1-4-21(3)29(34)39-25-12-8-10-22(19-25)9-6-7-11-24(32)20-27(41-42(36,37)38)30(35,17-18-31)16-15-26-23(5-2)13-14-28(33)40-26/h6-7,9,11,13-16,21-27,32,35H,4-5,8,10,12,17-20,31H2,1-3H3,(H2,36,37,38)/b9-6+,11-7+,16-15+
InChIKeyIEXHVRAIBNTGPA-ZWDVXTLWSA-N
MW613.69 g/mol
LogP3.62
Rot. Bonds16

About [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate

[3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate (PubChem CID 6443978) has the molecular formula C30H48NO10P and a molecular weight of 613.69 g/mol. Its IUPAC name is [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate
PubChem CID6443978
Molecular FormulaC30H48NO10P
Molecular Weight613.69 g/mol
Exact Mass613.30
IUPAC Name[3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCCC(/C=C/C=C/C(O)CC(OP(=O)(O)O)C(O)(/C=C/C2OC(=O)C=CC2CC)CCN)C1
InChIInChI=1S/C30H48NO10P/c1-4-21(3)29(34)39-25-12-8-10-22(19-25)9-6-7-11-24(32)20-27(41-42(36,37)38)30(35,17-18-31)16-15-26-23(5-2)13-14-28(33)40-26/h6-7,9,11,13-16,21-27,32,35H,4-5,8,10,12,17-20,31H2,1-3H3,(H2,36,37,38)/b9-6+,11-7+,16-15+
InChIKeyIEXHVRAIBNTGPA-ZWDVXTLWSA-N
XLogP3.62
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate?
The IUPAC name of [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate (CID 6443978) is [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate.
What is the SMILES notation for [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate?
The canonical SMILES for [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate is CCC(C)C(=O)OC1CCCC(/C=C/C=C/C(O)CC(OP(=O)(O)O)C(O)(/C=C/C2OC(=O)C=CC2CC)CCN)C1.
What is the InChIKey of [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate?
The InChIKey is IEXHVRAIBNTGPA-ZWDVXTLWSA-N. The full InChI is InChI=1S/C30H48NO10P/c1-4-21(3)29(34)39-25-12-8-10-22(19-25)9-6-7-11-24(32)20-27(41-42(36,37)38)30(35,17-18-31)16-15-26-23(5-2)13-14-28(33)40-26/h6-7,9,11,13-16,21-27,32,35H,4-5,8,10,12,17-20,31H2,1-3H3,(H2,36,37,38)/b9-6+,11-7+,16-15+.
What are the key properties of [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate?
[3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate has a molecular weight of 613.69 g/mol, XLogP of 3.62, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 2-methylbutanoate is sourced from PubChem (CID 6443978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).