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

C34H56NO10P — CID 6443663

IUPAC[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate
SMILESCCC1C=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)CCCCCC(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C34H56NO10P/c1-4-27-17-18-33(38)44-30(27)19-20-34(39,21-22-35)31(45-46(40,41)42)24-28(36)14-9-8-12-26-13-10-15-29(23-26)43-32(37)16-7-5-6-11-25(2)3/h8-9,12,14,17-20,25-31,36,39H,4-7,10-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-8-,14-9-,20-19+/t26-,27?,28+,29+,30+,31-,34+/m1/s1
InChIKeyWZBZEINGTVLIIY-VGHZCNFRSA-N
MW669.79 g/mol
LogP5.18
Rot. Bonds20

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

[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate (PubChem CID 6443663) has the molecular formula C34H56NO10P and a molecular weight of 669.79 g/mol. Its IUPAC name is [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate.

Molecular Properties

Compound Name[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate
PubChem CID6443663
Molecular FormulaC34H56NO10P
Molecular Weight669.79 g/mol
Exact Mass669.36
IUPAC Name[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate
SMILESCCC1C=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)CCCCCC(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C34H56NO10P/c1-4-27-17-18-33(38)44-30(27)19-20-34(39,21-22-35)31(45-46(40,41)42)24-28(36)14-9-8-12-26-13-10-15-29(23-26)43-32(37)16-7-5-6-11-25(2)3/h8-9,12,14,17-20,25-31,36,39H,4-7,10-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-8-,14-9-,20-19+/t26-,27?,28+,29+,30+,31-,34+/m1/s1
InChIKeyWZBZEINGTVLIIY-VGHZCNFRSA-N
XLogP5.18
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 55.18
H-Bond Donors ≤ 55
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 [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate?
The IUPAC name of [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate (CID 6443663) is [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate.
What is the SMILES notation for [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate?
The canonical SMILES for [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate is CCC1C=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)CCCCCC(C)C)C1)OP(=O)(O)O.
What is the InChIKey of [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate?
The InChIKey is WZBZEINGTVLIIY-VGHZCNFRSA-N. The full InChI is InChI=1S/C34H56NO10P/c1-4-27-17-18-33(38)44-30(27)19-20-34(39,21-22-35)31(45-46(40,41)42)24-28(36)14-9-8-12-26-13-10-15-29(23-26)43-32(37)16-7-5-6-11-25(2)3/h8-9,12,14,17-20,25-31,36,39H,4-7,10-11,13,15-16,21-24,35H2,1-3H3,(H2,40,41,42)/b12-8-,14-9-,20-19+/t26-,27?,28+,29+,30+,31-,34+/m1/s1.
What are the key properties of [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate?
[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate has a molecular weight of 669.79 g/mol, XLogP of 5.18, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 7-methyloctanoate is sourced from PubChem (CID 6443663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).