[(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate

C34H56NO10P — CID 134953683

IUPAC[(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate
SMILESCC[C@H](C)CCCCC(=O)O[C@H]1CCC[C@@H](/C=C\C=C/[C@H](O)C[C@@H](OP(=O)([O-])O)[C@](O)(/C=C/[C@@H]2OC(=O)C=C[C@@H]2CC)CC[NH3+])C1
InChIInChI=1S/C34H56NO10P/c1-4-25(3)11-6-9-16-32(37)43-29-15-10-13-26(23-29)12-7-8-14-28(36)24-31(45-46(40,41)42)34(39,21-22-35)20-19-30-27(5-2)17-18-33(38)44-30/h7-8,12,14,17-20,25-31,36,39H,4-6,9-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-7-,14-8-,20-19+/t25-,26+,27-,28-,29-,30-,31+,34-/m0/s1
InChIKeyZYSAHMPRXHPPAK-QNIAGQLOSA-N
MW669.79 g/mol
LogP3.83
Rot. Bonds20

About [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate

[(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate (PubChem CID 134953683) has the molecular formula C34H56NO10P and a molecular weight of 669.79 g/mol. Its IUPAC name is [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate
PubChem CID134953683
Molecular FormulaC34H56NO10P
Molecular Weight669.79 g/mol
Exact Mass669.36
IUPAC Name[(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate
SMILESCC[C@H](C)CCCCC(=O)O[C@H]1CCC[C@@H](/C=C\C=C/[C@H](O)C[C@@H](OP(=O)([O-])O)[C@](O)(/C=C/[C@@H]2OC(=O)C=C[C@@H]2CC)CC[NH3+])C1
InChIInChI=1S/C34H56NO10P/c1-4-25(3)11-6-9-16-32(37)43-29-15-10-13-26(23-29)12-7-8-14-28(36)24-31(45-46(40,41)42)34(39,21-22-35)20-19-30-27(5-2)17-18-33(38)44-30/h7-8,12,14,17-20,25-31,36,39H,4-6,9-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-7-,14-8-,20-19+/t25-,26+,27-,28-,29-,30-,31+,34-/m0/s1
InChIKeyZYSAHMPRXHPPAK-QNIAGQLOSA-N
XLogP3.83
TPSA190.29 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.79
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate?
The IUPAC name of [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate (CID 134953683) is [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate.
What is the SMILES notation for [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate?
The canonical SMILES for [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate is CC[C@H](C)CCCCC(=O)O[C@H]1CCC[C@@H](/C=C\C=C/[C@H](O)C[C@@H](OP(=O)([O-])O)[C@](O)(/C=C/[C@@H]2OC(=O)C=C[C@@H]2CC)CC[NH3+])C1.
What is the InChIKey of [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate?
The InChIKey is ZYSAHMPRXHPPAK-QNIAGQLOSA-N. The full InChI is InChI=1S/C34H56NO10P/c1-4-25(3)11-6-9-16-32(37)43-29-15-10-13-26(23-29)12-7-8-14-28(36)24-31(45-46(40,41)42)34(39,21-22-35)20-19-30-27(5-2)17-18-33(38)44-30/h7-8,12,14,17-20,25-31,36,39H,4-6,9-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-7-,14-8-,20-19+/t25-,26+,27-,28-,29-,30-,31+,34-/m0/s1.
What are the key properties of [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate?
[(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate has a molecular weight of 669.79 g/mol, XLogP of 3.83, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R,4R,6R,7Z,9Z)-3-(2-azaniumylethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(6S)-6-methyloctanoyl]oxycyclohexyl]deca-1,7,9-trien-4-yl] hydrogen phosphate is sourced from PubChem (CID 134953683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).