[(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

C19H27O9P — CID 51528193

IUPAC[(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
SMILESC[C@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O
InChIInChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2+,6-4+,8-5+,12-11+/t15-,16-,17+,19-/m0/s1
InChIKeyZMQRJWIYMXZORG-LFZCHKQTSA-N
MW430.39 g/mol
LogP1.06
Rot. Bonds11

About [(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

[(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 (PubChem CID 51528193) has the molecular formula C19H27O9P and a molecular weight of 430.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID51528193
Molecular FormulaC19H27O9P
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name[(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
SMILESC[C@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O
InChIInChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2+,6-4+,8-5+,12-11+/t15-,16-,17+,19-/m0/s1
InChIKeyZMQRJWIYMXZORG-LFZCHKQTSA-N
XLogP1.06
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 [(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 with MolForge

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Related Compounds

sodium [(1E,3R,4R,6R,11E)-3,6,13-trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] hydrogen phosphate
CID 171369619
(2R)-2-[(3R,6R)-4-dihydroxyphosphinothioyloxy-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 123589468
(2R)-2-[(1E,3S,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyltrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 87107862
(2R)-2-[(1E,3R,4R,6R,7Z)-3,4,6-trihydroxy-8-iodo-3-methylocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 11361397
(2R)-2-[(3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
CID 177482126
(2R)-2-[(E,3R,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-3-methyl-8-trimethylsilyloct-1-en-7-ynyl]-2,3-dihydropyran-6-one
CID 44556779
(2R)-2-[(1E,3R,4R,6S,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 101217869
(2Z,5R,6E,8R,9R,12Z,14Z)-15-cyclohexyl-4-(dimethylamino)-5,8,11-trihydroxy-8-methyl-9-phosphonooxypentadeca-2,6,12,14-tetraenoic acid
CID 162980119
(2R)-2-[(3S,4R,6R,7Z,9E,11E)-6-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-3-methyl-3-triethylsilyloxytrideca-1,7,9,11-tetraenyl]-2,3-dihydropyran-6-one
CID 177385935
(E,2S)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 101383051
(2S)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 177426668
(2R)-2-(methoxymethoxy)-2-methyl-4-[(2R)-6-oxo-2,3-dihydropyran-2-yl]but-3-enal
CID 177396368

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@](O)(/C=C/[C@@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C/C=C/C=C/CO)OP(=O)(O)O.
What is the InChIKey of [(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?
The InChIKey is ZMQRJWIYMXZORG-LFZCHKQTSA-N. The full InChI is InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2+,6-4+,8-5+,12-11+/t15-,16-,17+,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 430.39 g/mol, XLogP of 1.06, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 51528193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).