[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-methylpropanoate

C29H46NO10P — CID 6443962

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-methylpropanoate
SMILESCCC1C=CC(=O)OC1/C=C/C(O)(CCN)C(CC(O)/C=C/C=C/C1CCCC(OC(=O)C(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C29H46NO10P/c1-4-22-12-13-27(32)39-25(22)14-15-29(34,16-17-30)26(40-41(35,36)37)19-23(31)10-6-5-8-21-9-7-11-24(18-21)38-28(33)20(2)3/h5-6,8,10,12-15,20-26,31,34H,4,7,9,11,16-19,30H2,1-3H3,(H2,35,36,37)/b8-5+,10-6+,15-14+
InChIKeyLOAKADZNOAGFPM-XNHNZVDCSA-N
MW599.66 g/mol
LogP3.23
Rot. Bonds15

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-methylpropanoate

[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-methylpropanoate (PubChem CID 6443962) has the molecular formula C29H46NO10P and a molecular weight of 599.66 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-methylpropanoate.

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-methylpropanoate
PubChem CID6443962
Molecular FormulaC29H46NO10P
Molecular Weight599.66 g/mol
Exact Mass599.29
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-methylpropanoate
SMILESCCC1C=CC(=O)OC1/C=C/C(O)(CCN)C(CC(O)/C=C/C=C/C1CCCC(OC(=O)C(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C29H46NO10P/c1-4-22-12-13-27(32)39-25(22)14-15-29(34,16-17-30)26(40-41(35,36)37)19-23(31)10-6-5-8-21-9-7-11-24(18-21)38-28(33)20(2)3/h5-6,8,10,12-15,20-26,31,34H,4,7,9,11,16-19,30H2,1-3H3,(H2,35,36,37)/b8-5+,10-6+,15-14+
InChIKeyLOAKADZNOAGFPM-XNHNZVDCSA-N
XLogP3.23
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.66
LogP ≤ 53.23
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-methylpropanoate?
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-methylpropanoate (CID 6443962) 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-methylpropanoate.
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-methylpropanoate?
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-methylpropanoate is CCC1C=CC(=O)OC1/C=C/C(O)(CCN)C(CC(O)/C=C/C=C/C1CCCC(OC(=O)C(C)C)C1)OP(=O)(O)O.
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-methylpropanoate?
The InChIKey is LOAKADZNOAGFPM-XNHNZVDCSA-N. The full InChI is InChI=1S/C29H46NO10P/c1-4-22-12-13-27(32)39-25(22)14-15-29(34,16-17-30)26(40-41(35,36)37)19-23(31)10-6-5-8-21-9-7-11-24(18-21)38-28(33)20(2)3/h5-6,8,10,12-15,20-26,31,34H,4,7,9,11,16-19,30H2,1-3H3,(H2,35,36,37)/b8-5+,10-6+,15-14+.
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-methylpropanoate?
[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-methylpropanoate has a molecular weight of 599.66 g/mol, XLogP of 3.23, 15 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-methylpropanoate is sourced from PubChem (CID 6443962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).