benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate

C40H56O6 — CID 143427730

IUPACbenzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate
SMILESCC/C(=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)OCc1ccccc1)CC[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C40H56O6/c1-9-34(19-20-36-30(5)18-21-37(41)46-36)24-28(3)15-13-14-27(2)22-31(6)39(43)33(8)40(44)32(7)23-29(4)25-38(42)45-26-35-16-11-10-12-17-35/h10-14,16-18,21-22,24-25,28,30-33,36,40,44H,9,15,19-20,23,26H2,1-8H3/b14-13+,27-22+,29-25+,34-24-/t28-,30+,31-,32+,33-,36+,40-/m1/s1
InChIKeyXMRPZQQWGXZBDY-LDTYKTGBSA-N
MW632.88 g/mol
LogP8.67
Rot. Bonds18

About benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate

benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate (PubChem CID 143427730) has the molecular formula C40H56O6 and a molecular weight of 632.88 g/mol. Its IUPAC name is benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate.

Molecular Properties

Compound Namebenzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate
PubChem CID143427730
Molecular FormulaC40H56O6
Molecular Weight632.88 g/mol
Exact Mass632.41
IUPAC Namebenzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate
SMILESCC/C(=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)OCc1ccccc1)CC[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C40H56O6/c1-9-34(19-20-36-30(5)18-21-37(41)46-36)24-28(3)15-13-14-27(2)22-31(6)39(43)33(8)40(44)32(7)23-29(4)25-38(42)45-26-35-16-11-10-12-17-35/h10-14,16-18,21-22,24-25,28,30-33,36,40,44H,9,15,19-20,23,26H2,1-8H3/b14-13+,27-22+,29-25+,34-24-/t28-,30+,31-,32+,33-,36+,40-/m1/s1
InChIKeyXMRPZQQWGXZBDY-LDTYKTGBSA-N
XLogP8.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate?
The IUPAC name of benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate (CID 143427730) is benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate.
What is the SMILES notation for benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate?
The canonical SMILES for benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate is CC/C(=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)OCc1ccccc1)CC[C@@H]1OC(=O)C=C[C@@H]1C.
What is the InChIKey of benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate?
The InChIKey is XMRPZQQWGXZBDY-LDTYKTGBSA-N. The full InChI is InChI=1S/C40H56O6/c1-9-34(19-20-36-30(5)18-21-37(41)46-36)24-28(3)15-13-14-27(2)22-31(6)39(43)33(8)40(44)32(7)23-29(4)25-38(42)45-26-35-16-11-10-12-17-35/h10-14,16-18,21-22,24-25,28,30-33,36,40,44H,9,15,19-20,23,26H2,1-8H3/b14-13+,27-22+,29-25+,34-24-/t28-,30+,31-,32+,33-,36+,40-/m1/s1.
What are the key properties of benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate?
benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate has a molecular weight of 632.88 g/mol, XLogP of 8.67, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E,5S,6R,7S,9R,10E,12E,15R,16Z)-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-tetraenoate is sourced from PubChem (CID 143427730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).