3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid

C30H52O7 — CID 73027129

IUPAC3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
SMILESCCC(C)CC(C=C(C)C(O)C(C)C=CC(O)C(C)C=CC(O)C(C)C=C(C)C(O)C(C)C(=O)O)CO
InChIInChI=1S/C30H52O7/c1-9-18(2)14-25(17-31)16-23(7)28(34)20(4)11-13-26(32)19(3)10-12-27(33)21(5)15-22(6)29(35)24(8)30(36)37/h10-13,15-16,18-21,24-29,31-35H,9,14,17H2,1-8H3,(H,36,37)
InChIKeyUHSVRGKIDHLSHC-UHFFFAOYSA-N
MW524.74 g/mol
LogP4.11
Rot. Bonds17

About 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid

3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid (PubChem CID 73027129) has the molecular formula C30H52O7 and a molecular weight of 524.74 g/mol. Its IUPAC name is 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid.

Molecular Properties

Compound Name3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
PubChem CID73027129
Molecular FormulaC30H52O7
Molecular Weight524.74 g/mol
Exact Mass524.37
IUPAC Name3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
SMILESCCC(C)CC(C=C(C)C(O)C(C)C=CC(O)C(C)C=CC(O)C(C)C=C(C)C(O)C(C)C(=O)O)CO
InChIInChI=1S/C30H52O7/c1-9-18(2)14-25(17-31)16-23(7)28(34)20(4)11-13-26(32)19(3)10-12-27(33)21(5)15-22(6)29(35)24(8)30(36)37/h10-13,15-16,18-21,24-29,31-35H,9,14,17H2,1-8H3,(H,36,37)
InChIKeyUHSVRGKIDHLSHC-UHFFFAOYSA-N
XLogP4.11
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 54.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid?
The IUPAC name of 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid (CID 73027129) is 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid.
What is the SMILES notation for 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid?
The canonical SMILES for 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid is CCC(C)CC(C=C(C)C(O)C(C)C=CC(O)C(C)C=CC(O)C(C)C=C(C)C(O)C(C)C(=O)O)CO.
What is the InChIKey of 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid?
The InChIKey is UHSVRGKIDHLSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O7/c1-9-18(2)14-25(17-31)16-23(7)28(34)20(4)11-13-26(32)19(3)10-12-27(33)21(5)15-22(6)29(35)24(8)30(36)37/h10-13,15-16,18-21,24-29,31-35H,9,14,17H2,1-8H3,(H,36,37).
What are the key properties of 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid?
3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid has a molecular weight of 524.74 g/mol, XLogP of 4.11, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid is sourced from PubChem (CID 73027129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).