(2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid

C33H48O6 — CID 95065694

IUPAC(2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
SMILESCCC(/C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@@H](C)C/C=C/C(C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O
InChIInChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14-,21-17-,23-20+,28-19-/t22-,24-,25+,26-,27+,29-,33+/m0/s1
InChIKeyYACHGFWEQXFSBS-JWMDRKSNSA-N
MW540.74 g/mol
LogP6.78
Rot. Bonds15

About (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid

(2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid (PubChem CID 95065694) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid.

Molecular Properties

Compound Name(2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
PubChem CID95065694
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name(2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
SMILESCCC(/C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@@H](C)C/C=C/C(C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O
InChIInChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14-,21-17-,23-20+,28-19-/t22-,24-,25+,26-,27+,29-,33+/m0/s1
InChIKeyYACHGFWEQXFSBS-JWMDRKSNSA-N
XLogP6.78
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
The IUPAC name of (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid (CID 95065694) is (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid.
What is the SMILES notation for (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
The canonical SMILES for (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid is CCC(/C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C/[C@@H](C)C/C=C/C(C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C(=O)O.
What is the InChIKey of (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
The InChIKey is YACHGFWEQXFSBS-JWMDRKSNSA-N. The full InChI is InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14-,21-17-,23-20+,28-19-/t22-,24-,25+,26-,27+,29-,33+/m0/s1.
What are the key properties of (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid?
(2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid has a molecular weight of 540.74 g/mol, XLogP of 6.78, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,6R,7S,9R,10Z,12E,15S,16Z,18Z)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid is sourced from PubChem (CID 95065694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).