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

C34H56NO10P — CID 10439445

IUPAC[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate
SMILESCCC(C)CCCCC(=O)OC1CCCC(/C=C\C=C/C(O)CC(OP(=O)(O)O)C(O)(/C=C/C2OC(=O)C=CC2CC)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+
InChIKeyZYSAHMPRXHPPAK-FILJNZABSA-N
MW669.79 g/mol
LogP5.18
Rot. Bonds20

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

[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate (PubChem CID 10439445) has the molecular formula C34H56NO10P and a molecular weight of 669.79 g/mol. Its IUPAC name is [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate.

Molecular Properties

Compound Name[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate
PubChem CID10439445
Molecular FormulaC34H56NO10P
Molecular Weight669.79 g/mol
Exact Mass669.36
IUPAC Name[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate
SMILESCCC(C)CCCCC(=O)OC1CCCC(/C=C\C=C/C(O)CC(OP(=O)(O)O)C(O)(/C=C/C2OC(=O)C=CC2CC)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+
InChIKeyZYSAHMPRXHPPAK-FILJNZABSA-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 [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(1R,3S)-3-[(1E,3E,5S,7S,8S,9Z)-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] cyclohexanecarboxylate
CID 163051619
(2S,3S)-2-[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-3,4,6-trihydroxy-10-[(1R,3S)-3-hydroxycyclohexyl]deca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one
CID 139590579
2-[3,6-dihydroxy-10-(3-hydroxycyclohexyl)-3-[2-(2-methyloctylamino)ethyl]-4-phosphanyloxydeca-1,7,9-trienyl]-3-ethyl-2,3-dihydropyran-6-one
CID 173234720
prop-2-enyl N-[(3R,4R,6R,7Z,9Z)-4-bis(prop-2-enoxy)phosphoryloxy-10-cyclohexyl-3-[(E)-2-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]ethenyl]-3,6-dihydroxydeca-7,9-dienyl]carbamate
CID 24897374
[(1E,3S,4R,6R,7E,9E,11E)-3,6,13-trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate
CID 51528193
dicyclohexyl 7-(6-methyloctanoyloxy)tridecanedioate
CID 123484747
[(2R)-1-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltetracosanoate
CID 156970596
[(2R)-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropyl] 22-methyltetracosanoate
CID 156970651
[(2R)-2-(12-methyltetradecanoyloxy)-3-phosphonooxypropyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 156970340
[(2S)-2-hydroxy-3-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 22-methyltetracosanoate
CID 157006388
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
CID 157005971

Frequently Asked Questions

What is the IUPAC name of [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate?
The IUPAC name of [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate (CID 10439445) is [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate.
What is the SMILES notation for [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate?
The canonical SMILES for [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate is CCC(C)CCCCC(=O)OC1CCCC(/C=C\C=C/C(O)CC(OP(=O)(O)O)C(O)(/C=C/C2OC(=O)C=CC2CC)CCN)C1.
What is the InChIKey of [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate?
The InChIKey is ZYSAHMPRXHPPAK-FILJNZABSA-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+.
What are the key properties of [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate?
[3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 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 [3-[(1Z,3Z,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 6-methyloctanoate is sourced from PubChem (CID 10439445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).