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

C32H50NO10P — CID 163051619

IUPAC[(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate
SMILESCC[C@H]1C=CC(=O)O[C@@H]1/C=C\[C@@](O)(CCN)[C@H](C[C@H](O)/C=C/C=C/[C@H]1CCC[C@@H](OC(=O)C2CCCCC2)C1)OP(=O)(O)O
InChIInChI=1S/C32H50NO10P/c1-2-24-15-16-30(35)42-28(24)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)13-7-6-9-23-10-8-14-27(21-23)41-31(36)25-11-4-3-5-12-25/h6-7,9,13,15-18,23-29,34,37H,2-5,8,10-12,14,19-22,33H2,1H3,(H2,38,39,40)/b9-6+,13-7+,18-17-/t23-,24-,26+,27+,28+,29-,32+/m0/s1
InChIKeyVPPYLHODJVARBC-ONGZAFFNSA-N
MW639.72 g/mol
LogP4.15
Rot. Bonds15

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

[(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate (PubChem CID 163051619) has the molecular formula C32H50NO10P and a molecular weight of 639.72 g/mol. Its IUPAC name is [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate
PubChem CID163051619
Molecular FormulaC32H50NO10P
Molecular Weight639.72 g/mol
Exact Mass639.32
IUPAC Name[(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate
SMILESCC[C@H]1C=CC(=O)O[C@@H]1/C=C\[C@@](O)(CCN)[C@H](C[C@H](O)/C=C/C=C/[C@H]1CCC[C@@H](OC(=O)C2CCCCC2)C1)OP(=O)(O)O
InChIInChI=1S/C32H50NO10P/c1-2-24-15-16-30(35)42-28(24)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)13-7-6-9-23-10-8-14-27(21-23)41-31(36)25-11-4-3-5-12-25/h6-7,9,13,15-18,23-29,34,37H,2-5,8,10-12,14,19-22,33H2,1H3,(H2,38,39,40)/b9-6+,13-7+,18-17-/t23-,24-,26+,27+,28+,29-,32+/m0/s1
InChIKeyVPPYLHODJVARBC-ONGZAFFNSA-N
XLogP4.15
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 54.15
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 [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate?
The IUPAC name of [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate (CID 163051619) is [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate.
What is the SMILES notation for [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate?
The canonical SMILES for [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate is CC[C@H]1C=CC(=O)O[C@@H]1/C=C\[C@@](O)(CCN)[C@H](C[C@H](O)/C=C/C=C/[C@H]1CCC[C@@H](OC(=O)C2CCCCC2)C1)OP(=O)(O)O.
What is the InChIKey of [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate?
The InChIKey is VPPYLHODJVARBC-ONGZAFFNSA-N. The full InChI is InChI=1S/C32H50NO10P/c1-2-24-15-16-30(35)42-28(24)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)13-7-6-9-23-10-8-14-27(21-23)41-31(36)25-11-4-3-5-12-25/h6-7,9,13,15-18,23-29,34,37H,2-5,8,10-12,14,19-22,33H2,1H3,(H2,38,39,40)/b9-6+,13-7+,18-17-/t23-,24-,26+,27+,28+,29-,32+/m0/s1.
What are the key properties of [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate?
[(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate has a molecular weight of 639.72 g/mol, XLogP of 4.15, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-8-(2-aminoethyl)-10-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] cyclohexanecarboxylate is sourced from PubChem (CID 163051619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).