[(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate

C25H40NO8P — CID 139586999

IUPAC[(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate
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/C1CCCCC1)OP(=O)(O)O
InChIInChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/b10-6-,11-7-,15-14+/t20-,21-,22+,23+,25?/m0/s1
InChIKeyGAIPQMSJLNWRGC-LLFZSTOQSA-N
MW513.57 g/mol
LogP3.05
Rot. Bonds13

About [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate

[(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate (PubChem CID 139586999) has the molecular formula C25H40NO8P and a molecular weight of 513.57 g/mol. Its IUPAC name is [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate
PubChem CID139586999
Molecular FormulaC25H40NO8P
Molecular Weight513.57 g/mol
Exact Mass513.25
IUPAC Name[(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate
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/C1CCCCC1)OP(=O)(O)O
InChIInChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/b10-6-,11-7-,15-14+/t20-,21-,22+,23+,25?/m0/s1
InChIKeyGAIPQMSJLNWRGC-LLFZSTOQSA-N
XLogP3.05
TPSA159.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate?
The IUPAC name of [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate (CID 139586999) is [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate?
The canonical SMILES for [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate 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/C1CCCCC1)OP(=O)(O)O.
What is the InChIKey of [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate?
The InChIKey is GAIPQMSJLNWRGC-LLFZSTOQSA-N. The full InChI is InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/b10-6-,11-7-,15-14+/t20-,21-,22+,23+,25?/m0/s1.
What are the key properties of [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate?
[(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate has a molecular weight of 513.57 g/mol, XLogP of 3.05, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2R,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate is sourced from PubChem (CID 139586999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).