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

C32H52NO10P — CID 6450545

IUPAC[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate
SMILESCCC1C=CC(=O)OC1/C=C/C(O)(CCN)C(CC(O)/C=C\C=C/C1CCCC(OC(=O)CCCC(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C32H52NO10P/c1-4-25-15-16-31(36)42-28(25)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)12-6-5-10-24-11-8-13-27(21-24)41-30(35)14-7-9-23(2)3/h5-6,10,12,15-18,23-29,34,37H,4,7-9,11,13-14,19-22,33H2,1-3H3,(H2,38,39,40)/b10-5-,12-6-,18-17+
InChIKeySNWWAFHAEURECF-OFOCFSLPSA-N
MW641.74 g/mol
LogP4.40
Rot. Bonds18

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

[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate (PubChem CID 6450545) has the molecular formula C32H52NO10P and a molecular weight of 641.74 g/mol. Its IUPAC name is [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate.

Molecular Properties

Compound Name[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate
PubChem CID6450545
Molecular FormulaC32H52NO10P
Molecular Weight641.74 g/mol
Exact Mass641.33
IUPAC Name[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate
SMILESCCC1C=CC(=O)OC1/C=C/C(O)(CCN)C(CC(O)/C=C\C=C/C1CCCC(OC(=O)CCCC(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C32H52NO10P/c1-4-25-15-16-31(36)42-28(25)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)12-6-5-10-24-11-8-13-27(21-24)41-30(35)14-7-9-23(2)3/h5-6,10,12,15-18,23-29,34,37H,4,7-9,11,13-14,19-22,33H2,1-3H3,(H2,38,39,40)/b10-5-,12-6-,18-17+
InChIKeySNWWAFHAEURECF-OFOCFSLPSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate?
The IUPAC name of [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate (CID 6450545) is [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate.
What is the SMILES notation for [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate?
The canonical SMILES for [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate is CCC1C=CC(=O)OC1/C=C/C(O)(CCN)C(CC(O)/C=C\C=C/C1CCCC(OC(=O)CCCC(C)C)C1)OP(=O)(O)O.
What is the InChIKey of [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate?
The InChIKey is SNWWAFHAEURECF-OFOCFSLPSA-N. The full InChI is InChI=1S/C32H52NO10P/c1-4-25-15-16-31(36)42-28(25)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)12-6-5-10-24-11-8-13-27(21-24)41-30(35)14-7-9-23(2)3/h5-6,10,12,15-18,23-29,34,37H,4,7-9,11,13-14,19-22,33H2,1-3H3,(H2,38,39,40)/b10-5-,12-6-,18-17+.
What are the key properties of [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate?
[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-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-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 5-methylhexanoate is sourced from PubChem (CID 6450545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).