(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide

C27H41NO3 — CID 91080075

IUPAC(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
SMILESCCC(C)C(O)C=CC=C=CNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/C(C)=C(C)C
InChIInChI=1S/C27H41NO3/c1-9-21(4)24(29)18-14-11-15-19-28-26(31)27(7,8)25(30)23(6)17-13-10-12-16-22(5)20(2)3/h10-14,16-19,21,24-25,29-30H,9H2,1-8H3,(H,28,31)/b13-10-,16-12+,18-14?,23-17-
InChIKeyPPIPFQGABNXRHM-WPXLPOSUSA-N
MW427.63 g/mol
LogP5.54
Rot. Bonds11

About (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide

(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide (PubChem CID 91080075) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide.

Molecular Properties

Compound Name(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
PubChem CID91080075
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
SMILESCCC(C)C(O)C=CC=C=CNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/C(C)=C(C)C
InChIInChI=1S/C27H41NO3/c1-9-21(4)24(29)18-14-11-15-19-28-26(31)27(7,8)25(30)23(6)17-13-10-12-16-22(5)20(2)3/h10-14,16-19,21,24-25,29-30H,9H2,1-8H3,(H,28,31)/b13-10-,16-12+,18-14?,23-17-
InChIKeyPPIPFQGABNXRHM-WPXLPOSUSA-N
XLogP5.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide?
The IUPAC name of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide (CID 91080075) is (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide.
What is the SMILES notation for (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide?
The canonical SMILES for (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide is CCC(C)C(O)C=CC=C=CNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/C(C)=C(C)C.
What is the InChIKey of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide?
The InChIKey is PPIPFQGABNXRHM-WPXLPOSUSA-N. The full InChI is InChI=1S/C27H41NO3/c1-9-21(4)24(29)18-14-11-15-19-28-26(31)27(7,8)25(30)23(6)17-13-10-12-16-22(5)20(2)3/h10-14,16-19,21,24-25,29-30H,9H2,1-8H3,(H,28,31)/b13-10-,16-12+,18-14?,23-17-.
What are the key properties of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide?
(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide has a molecular weight of 427.63 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnona-1,2,4-trienyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide is sourced from PubChem (CID 91080075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).