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

C34H56NO10P — CID 10974393

IUPAC[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate
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)CCN)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
LogP5.18
Rot. Bonds20

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

[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate (PubChem CID 10974393) 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,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate.

Molecular Properties

Compound Name[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate
PubChem CID10974393
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,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate
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)CCN)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
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,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-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,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate?
The IUPAC name of [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate (CID 10974393) is [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate.
What is the SMILES notation for [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate?
The canonical SMILES for [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate 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)CCN)C1.
What is the InChIKey of [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate?
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 [(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate?
[(1S,3R)-3-[(1Z,3Z,5R,7R,8R,9E)-8-(2-aminoethyl)-10-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-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,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] (6S)-6-methyloctanoate is sourced from PubChem (CID 10974393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).