[(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate

C32H52NO10P — CID 163041400

IUPAC[(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate
SMILESCC[C@H](C)CCC(=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/C32H52NO10P/c1-4-23(3)13-15-30(35)41-27-12-8-10-24(21-27)9-6-7-11-26(34)22-29(43-44(38,39)40)32(37,19-20-33)18-17-28-25(5-2)14-16-31(36)42-28/h6-7,9,11,14,16-18,23-29,34,37H,4-5,8,10,12-13,15,19-22,33H2,1-3H3,(H2,38,39,40)/b9-6-,11-7-,18-17+/t23-,24-,25-,26-,27-,28+,29-,32+/m0/s1
InChIKeyWPDKXNAUNHUXQR-VWVOCCEVSA-N
MW641.74 g/mol
LogP4.40
Rot. Bonds18

About [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate

[(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate (PubChem CID 163041400) has the molecular formula C32H52NO10P and a molecular weight of 641.74 g/mol. Its IUPAC name is [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate.

Molecular Properties

Compound Name[(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate
PubChem CID163041400
Molecular FormulaC32H52NO10P
Molecular Weight641.74 g/mol
Exact Mass641.33
IUPAC Name[(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate
SMILESCC[C@H](C)CCC(=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/C32H52NO10P/c1-4-23(3)13-15-30(35)41-27-12-8-10-24(21-27)9-6-7-11-26(34)22-29(43-44(38,39)40)32(37,19-20-33)18-17-28-25(5-2)14-16-31(36)42-28/h6-7,9,11,14,16-18,23-29,34,37H,4-5,8,10,12-13,15,19-22,33H2,1-3H3,(H2,38,39,40)/b9-6-,11-7-,18-17+/t23-,24-,25-,26-,27-,28+,29-,32+/m0/s1
InChIKeyWPDKXNAUNHUXQR-VWVOCCEVSA-N
XLogP4.40
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.74
LogP ≤ 54.40
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 [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate?
The IUPAC name of [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate (CID 163041400) is [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate.
What is the SMILES notation for [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate?
The canonical SMILES for [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate is CC[C@H](C)CCC(=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,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate?
The InChIKey is WPDKXNAUNHUXQR-VWVOCCEVSA-N. The full InChI is InChI=1S/C32H52NO10P/c1-4-23(3)13-15-30(35)41-27-12-8-10-24(21-27)9-6-7-11-26(34)22-29(43-44(38,39)40)32(37,19-20-33)18-17-28-25(5-2)14-16-31(36)42-28/h6-7,9,11,14,16-18,23-29,34,37H,4-5,8,10,12-13,15,19-22,33H2,1-3H3,(H2,38,39,40)/b9-6-,11-7-,18-17+/t23-,24-,25-,26-,27-,28+,29-,32+/m0/s1.
What are the key properties of [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate?
[(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate has a molecular weight of 641.74 g/mol, XLogP of 4.40, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[(1Z,3Z,5R,7S,8S,9E)-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] (4S)-4-methylhexanoate is sourced from PubChem (CID 163041400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).