(2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

C33H54O13 — CID 59718479

IUPAC(2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
SMILESC=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C33H54O13/c1-6-33(5,12-8-11-18(2)9-7-10-19(3)13-21(36)14-20(4)31(42)43)46-32-22(26(37)28(39)25(17-35)45-32)15-23-27(38)30(41)29(40)24(16-34)44-23/h6,10-11,14,21-30,32,34-41H,1,7-9,12-13,15-17H2,2-5H3,(H,42,43)/b18-11+,19-10+,20-14+/t21?,22?,23-,24?,25?,26+,27?,28-,29-,30+,32-,33+/m0/s1
InChIKeyPAVOVFZMNRSKPX-NTIKDORWSA-N
MW658.78 g/mol
LogP0.47
Rot. Bonds17

About (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

(2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid (PubChem CID 59718479) has the molecular formula C33H54O13 and a molecular weight of 658.78 g/mol. Its IUPAC name is (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid.

Molecular Properties

Compound Name(2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
PubChem CID59718479
Molecular FormulaC33H54O13
Molecular Weight658.78 g/mol
Exact Mass658.36
IUPAC Name(2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid
SMILESC=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C33H54O13/c1-6-33(5,12-8-11-18(2)9-7-10-19(3)13-21(36)14-20(4)31(42)43)46-32-22(26(37)28(39)25(17-35)45-32)15-23-27(38)30(41)29(40)24(16-34)44-23/h6,10-11,14,21-30,32,34-41H,1,7-9,12-13,15-17H2,2-5H3,(H,42,43)/b18-11+,19-10+,20-14+/t21?,22?,23-,24?,25?,26+,27?,28-,29-,30+,32-,33+/m0/s1
InChIKeyPAVOVFZMNRSKPX-NTIKDORWSA-N
XLogP0.47
TPSA226.83 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 50.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid?
The IUPAC name of (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid (CID 59718479) is (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid.
What is the SMILES notation for (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid?
The canonical SMILES for (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid is C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid?
The InChIKey is PAVOVFZMNRSKPX-NTIKDORWSA-N. The full InChI is InChI=1S/C33H54O13/c1-6-33(5,12-8-11-18(2)9-7-10-19(3)13-21(36)14-20(4)31(42)43)46-32-22(26(37)28(39)25(17-35)45-32)15-23-27(38)30(41)29(40)24(16-34)44-23/h6,10-11,14,21-30,32,34-41H,1,7-9,12-13,15-17H2,2-5H3,(H,42,43)/b18-11+,19-10+,20-14+/t21?,22?,23-,24?,25?,26+,27?,28-,29-,30+,32-,33+/m0/s1.
What are the key properties of (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid?
(2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid has a molecular weight of 658.78 g/mol, XLogP of 0.47, 17 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E,14S)-14-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]oxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid is sourced from PubChem (CID 59718479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).