(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium

C26H44NO3Y- — CID 58586117

IUPAC(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium
SMILES[CH2-]C(C)C(O)CCCCCNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/C(C)=C(C)C.[Y]
InChIInChI=1S/C26H44NO3.Y/c1-19(2)21(5)15-11-9-12-16-22(6)24(29)26(7,8)25(30)27-18-14-10-13-17-23(28)20(3)4;/h9,11-12,15-16,20,23-24,28-29H,3,10,13-14,17-18H2,1-2,4-8H3,(H,27,30);/q-1;/b12-9-,15-11+,22-16-;
InChIKeyKVYBGJGCVWRLDG-PEQCUYBJSA-N
MW507.55 g/mol
LogP5.29
Rot. Bonds13

About (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium

(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium (PubChem CID 58586117) has the molecular formula C26H44NO3Y- and a molecular weight of 507.55 g/mol. Its IUPAC name is (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium.

Molecular Properties

Compound Name(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium
PubChem CID58586117
Molecular FormulaC26H44NO3Y-
Molecular Weight507.55 g/mol
Exact Mass507.24
IUPAC Name(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium
SMILES[CH2-]C(C)C(O)CCCCCNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/C(C)=C(C)C.[Y]
InChIInChI=1S/C26H44NO3.Y/c1-19(2)21(5)15-11-9-12-16-22(6)24(29)26(7,8)25(30)27-18-14-10-13-17-23(28)20(3)4;/h9,11-12,15-16,20,23-24,28-29H,3,10,13-14,17-18H2,1-2,4-8H3,(H,27,30);/q-1;/b12-9-,15-11+,22-16-;
InChIKeyKVYBGJGCVWRLDG-PEQCUYBJSA-N
XLogP5.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium?
The IUPAC name of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium (CID 58586117) is (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium.
What is the SMILES notation for (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium?
The canonical SMILES for (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium is [CH2-]C(C)C(O)CCCCCNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/C(C)=C(C)C.[Y].
What is the InChIKey of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium?
The InChIKey is KVYBGJGCVWRLDG-PEQCUYBJSA-N. The full InChI is InChI=1S/C26H44NO3.Y/c1-19(2)21(5)15-11-9-12-16-22(6)24(29)26(7,8)25(30)27-18-14-10-13-17-23(28)20(3)4;/h9,11-12,15-16,20,23-24,28-29H,3,10,13-14,17-18H2,1-2,4-8H3,(H,27,30);/q-1;/b12-9-,15-11+,22-16-;.
What are the key properties of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium?
(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium has a molecular weight of 507.55 g/mol, XLogP of 5.29, 13 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-methanidyloctyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide;yttrium is sourced from PubChem (CID 58586117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).