[(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate

C32H52NO10P — CID 139583492

IUPAC[(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate
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/[C@@H]1CCC[C@H](OC(=O)CCCC(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C32H52NO10P/c1-4-25-15-16-31(36)42-28(25)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)12-6-5-10-24-11-8-13-27(21-24)41-30(35)14-7-9-23(2)3/h5-6,10,12,15-18,23-29,34,37H,4,7-9,11,13-14,19-22,33H2,1-3H3,(H2,38,39,40)/b10-5-,12-6-,18-17+/t24-,25+,26+,27+,28+,29-,32?/m1/s1
InChIKeySNWWAFHAEURECF-JDSSUHPRSA-N
MW641.74 g/mol
LogP4.40
Rot. Bonds18

About [(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate

[(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate (PubChem CID 139583492) has the molecular formula C32H52NO10P and a molecular weight of 641.74 g/mol. Its IUPAC name is [(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate.

Molecular Properties

Compound Name[(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate
PubChem CID139583492
Molecular FormulaC32H52NO10P
Molecular Weight641.74 g/mol
Exact Mass641.33
IUPAC Name[(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate
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/[C@@H]1CCC[C@H](OC(=O)CCCC(C)C)C1)OP(=O)(O)O
InChIInChI=1S/C32H52NO10P/c1-4-25-15-16-31(36)42-28(25)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)12-6-5-10-24-11-8-13-27(21-24)41-30(35)14-7-9-23(2)3/h5-6,10,12,15-18,23-29,34,37H,4,7-9,11,13-14,19-22,33H2,1-3H3,(H2,38,39,40)/b10-5-,12-6-,18-17+/t24-,25+,26+,27+,28+,29-,32?/m1/s1
InChIKeySNWWAFHAEURECF-JDSSUHPRSA-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,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate with MolForge

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Related Compounds

CID 6443663
CID 6443663
CID 6450545
CID 6450545
CID 10974393
CID 10974393
CID 11497184
CID 11497184
CID 134953683
CID 134953683
CID 132699
CID 132699
CID 164137
CID 164137
CID 6439130
CID 6439130
CID 6439131
CID 6439131
CID 6439132
CID 6439132
CID 6443962
CID 6443962
CID 6443978
CID 6443978

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate?
The IUPAC name of [(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate (CID 139583492) is [(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate.
What is the SMILES notation for [(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate?
The canonical SMILES for [(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate 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/[C@@H]1CCC[C@H](OC(=O)CCCC(C)C)C1)OP(=O)(O)O.
What is the InChIKey of [(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate?
The InChIKey is SNWWAFHAEURECF-JDSSUHPRSA-N. The full InChI is InChI=1S/C32H52NO10P/c1-4-25-15-16-31(36)42-28(25)17-18-32(37,19-20-33)29(43-44(38,39)40)22-26(34)12-6-5-10-24-11-8-13-27(21-24)41-30(35)14-7-9-23(2)3/h5-6,10,12,15-18,23-29,34,37H,4,7-9,11,13-14,19-22,33H2,1-3H3,(H2,38,39,40)/b10-5-,12-6-,18-17+/t24-,25+,26+,27+,28+,29-,32?/m1/s1.
What are the key properties of [(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate?
[(1S,3R)-3-[(1Z,3Z,5R,7R,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] 5-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,3R)-3-[(1Z,3Z,5R,7R,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] 5-methylhexanoate is sourced from PubChem (CID 139583492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).