[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-methylhexanoate

C32H52NO10P — CID 6439132

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-methylhexanoate
SMILESCCC(C)CCC(=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/C32H52NO10P/c1-4-23(3)13-15-30(35)41-27-12-8-10-24(21-27)9-6-7-11-26(34)22-29(43-44(38,39)40)32(37,19-20-33)18-17-28-25(5-2)14-16-31(36)42-28/h6-7,9,11,14,16-18,23-29,34,37H,4-5,8,10,12-13,15,19-22,33H2,1-3H3,(H2,38,39,40)/b9-6+,11-7+,18-17+
InChIKeyWPDKXNAUNHUXQR-GAYOLXQXSA-N
MW641.74 g/mol
LogP4.40
Rot. Bonds18

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-methylhexanoate

[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-methylhexanoate (PubChem CID 6439132) has the molecular formula C32H52NO10P and a molecular weight of 641.74 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-methylhexanoate.

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-methylhexanoate
PubChem CID6439132
Molecular FormulaC32H52NO10P
Molecular Weight641.74 g/mol
Exact Mass641.33
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-methylhexanoate
SMILESCCC(C)CCC(=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/C32H52NO10P/c1-4-23(3)13-15-30(35)41-27-12-8-10-24(21-27)9-6-7-11-26(34)22-29(43-44(38,39)40)32(37,19-20-33)18-17-28-25(5-2)14-16-31(36)42-28/h6-7,9,11,14,16-18,23-29,34,37H,4-5,8,10,12-13,15,19-22,33H2,1-3H3,(H2,38,39,40)/b9-6+,11-7+,18-17+
InChIKeyWPDKXNAUNHUXQR-GAYOLXQXSA-N
XLogP4.40
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.74
LogP ≤ 54.40
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-methylhexanoate?
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-methylhexanoate (CID 6439132) 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-methylhexanoate.
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-methylhexanoate?
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-methylhexanoate is CCC(C)CCC(=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] 4-methylhexanoate?
The InChIKey is WPDKXNAUNHUXQR-GAYOLXQXSA-N. The full InChI is InChI=1S/C32H52NO10P/c1-4-23(3)13-15-30(35)41-27-12-8-10-24(21-27)9-6-7-11-26(34)22-29(43-44(38,39)40)32(37,19-20-33)18-17-28-25(5-2)14-16-31(36)42-28/h6-7,9,11,14,16-18,23-29,34,37H,4-5,8,10,12-13,15,19-22,33H2,1-3H3,(H2,38,39,40)/b9-6+,11-7+,18-17+.
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-methylhexanoate?
[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-methylhexanoate has a molecular weight of 641.74 g/mol, XLogP of 4.40, 18 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-methylhexanoate is sourced from PubChem (CID 6439132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).