(2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal

C32H50O4 — CID 45258560

IUPAC(2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal
SMILESC/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H](O)C/C=C\C=O)CC
InChIInChI=1S/C32H50O4/c1-9-23(3)20-26(6)31(35)28(8)32(36)27(7)21-24(4)14-13-15-25(5)22-29(10-2)17-18-30(34)16-11-12-19-33/h9,11-14,17-19,21-22,25-28,30-31,34-35H,10,15-16,20H2,1-8H3/b12-11-,14-13+,18-17+,23-9+,24-21+,29-22-/t25-,26+,27-,28+,30-,31-/m1/s1
InChIKeyMRGWQVPJRUUDLH-HZDGETIHSA-N
MW498.75 g/mol
LogP7.11
Rot. Bonds17

About (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal

(2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal (PubChem CID 45258560) has the molecular formula C32H50O4 and a molecular weight of 498.75 g/mol. Its IUPAC name is (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal.

Molecular Properties

Compound Name(2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal
PubChem CID45258560
Molecular FormulaC32H50O4
Molecular Weight498.75 g/mol
Exact Mass498.37
IUPAC Name(2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal
SMILESC/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H](O)C/C=C\C=O)CC
InChIInChI=1S/C32H50O4/c1-9-23(3)20-26(6)31(35)28(8)32(36)27(7)21-24(4)14-13-15-25(5)22-29(10-2)17-18-30(34)16-11-12-19-33/h9,11-14,17-19,21-22,25-28,30-31,34-35H,10,15-16,20H2,1-8H3/b12-11-,14-13+,18-17+,23-9+,24-21+,29-22-/t25-,26+,27-,28+,30-,31-/m1/s1
InChIKeyMRGWQVPJRUUDLH-HZDGETIHSA-N
XLogP7.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.75
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal?
The IUPAC name of (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal (CID 45258560) is (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal.
What is the SMILES notation for (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal?
The canonical SMILES for (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal is C/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H](O)C/C=C\C=O)CC.
What is the InChIKey of (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal?
The InChIKey is MRGWQVPJRUUDLH-HZDGETIHSA-N. The full InChI is InChI=1S/C32H50O4/c1-9-23(3)20-26(6)31(35)28(8)32(36)27(7)21-24(4)14-13-15-25(5)22-29(10-2)17-18-30(34)16-11-12-19-33/h9,11-14,17-19,21-22,25-28,30-31,34-35H,10,15-16,20H2,1-8H3/b12-11-,14-13+,18-17+,23-9+,24-21+,29-22-/t25-,26+,27-,28+,30-,31-/m1/s1.
What are the key properties of (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal?
(2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal has a molecular weight of 498.75 g/mol, XLogP of 7.11, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5R,6E,8Z,10R,12E,14E,16R,18S,19R,20S,22E)-8-ethyl-5,19-dihydroxy-10,14,16,18,20,22-hexamethyl-17-oxotetracosa-2,6,8,12,14,22-hexaenal is sourced from PubChem (CID 45258560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).