[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] 4-methylpentanoate

C31H50NO10P — CID 6439131

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] 4-methylpentanoate
SMILESCCC1C=CC(=O)OC1/C=C/C(O)(CCN)C(CC(O)/C=C/C=C/C1CCCC(OC(=O)CCC(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C31H50NO10P/c1-4-24-13-15-30(35)41-27(24)16-17-31(36,18-19-32)28(42-43(37,38)39)21-25(33)10-6-5-8-23-9-7-11-26(20-23)40-29(34)14-12-22(2)3/h5-6,8,10,13,15-17,22-28,33,36H,4,7,9,11-12,14,18-21,32H2,1-3H3,(H2,37,38,39)/b8-5+,10-6+,17-16+
InChIKeyAAYSLXZWMOLRDM-NAOUFDFXSA-N
MW627.71 g/mol
LogP4.01
Rot. Bonds17

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] 4-methylpentanoate

[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] 4-methylpentanoate (PubChem CID 6439131) has the molecular formula C31H50NO10P and a molecular weight of 627.71 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] 4-methylpentanoate.

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] 4-methylpentanoate
PubChem CID6439131
Molecular FormulaC31H50NO10P
Molecular Weight627.71 g/mol
Exact Mass627.32
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] 4-methylpentanoate
SMILESCCC1C=CC(=O)OC1/C=C/C(O)(CCN)C(CC(O)/C=C/C=C/C1CCCC(OC(=O)CCC(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C31H50NO10P/c1-4-24-13-15-30(35)41-27(24)16-17-31(36,18-19-32)28(42-43(37,38)39)21-25(33)10-6-5-8-23-9-7-11-26(20-23)40-29(34)14-12-22(2)3/h5-6,8,10,13,15-17,22-28,33,36H,4,7,9,11-12,14,18-21,32H2,1-3H3,(H2,37,38,39)/b8-5+,10-6+,17-16+
InChIKeyAAYSLXZWMOLRDM-NAOUFDFXSA-N
XLogP4.01
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.71
LogP ≤ 54.01
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] 4-methylpentanoate?
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] 4-methylpentanoate (CID 6439131) 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] 4-methylpentanoate.
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] 4-methylpentanoate?
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] 4-methylpentanoate is CCC1C=CC(=O)OC1/C=C/C(O)(CCN)C(CC(O)/C=C/C=C/C1CCCC(OC(=O)CCC(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] 4-methylpentanoate?
The InChIKey is AAYSLXZWMOLRDM-NAOUFDFXSA-N. The full InChI is InChI=1S/C31H50NO10P/c1-4-24-13-15-30(35)41-27(24)16-17-31(36,18-19-32)28(42-43(37,38)39)21-25(33)10-6-5-8-23-9-7-11-26(20-23)40-29(34)14-12-22(2)3/h5-6,8,10,13,15-17,22-28,33,36H,4,7,9,11-12,14,18-21,32H2,1-3H3,(H2,37,38,39)/b8-5+,10-6+,17-16+.
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] 4-methylpentanoate?
[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] 4-methylpentanoate has a molecular weight of 627.71 g/mol, XLogP of 4.01, 17 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] 4-methylpentanoate is sourced from PubChem (CID 6439131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).