(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid

C42H84O3 — CID 52921758

IUPAC(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C42H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(43)39(8)31-37(6)29-35(4)27-33(2)26-34(3)28-36(5)30-38(7)32-40(9)42(44)45/h33-41,43H,10-32H2,1-9H3,(H,44,45)/t33-,34+,35-,36+,37-,38+,39-,40+,41?/m1/s1
InChIKeyGWVUUZNLKZUAHT-FRUGHQICSA-N
MW637.13 g/mol
LogP13.51
Rot. Bonds32

About (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid

(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid (PubChem CID 52921758) has the molecular formula C42H84O3 and a molecular weight of 637.13 g/mol. Its IUPAC name is (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid.

Molecular Properties

Compound Name(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid
PubChem CID52921758
Molecular FormulaC42H84O3
Molecular Weight637.13 g/mol
Exact Mass636.64
IUPAC Name(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChIInChI=1S/C42H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(43)39(8)31-37(6)29-35(4)27-33(2)26-34(3)28-36(5)30-38(7)32-40(9)42(44)45/h33-41,43H,10-32H2,1-9H3,(H,44,45)/t33-,34+,35-,36+,37-,38+,39-,40+,41?/m1/s1
InChIKeyGWVUUZNLKZUAHT-FRUGHQICSA-N
XLogP13.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.13
LogP ≤ 513.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid?
The IUPAC name of (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid (CID 52921758) is (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid.
What is the SMILES notation for (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid?
The canonical SMILES for (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid is CCCCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O.
What is the InChIKey of (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid?
The InChIKey is GWVUUZNLKZUAHT-FRUGHQICSA-N. The full InChI is InChI=1S/C42H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(43)39(8)31-37(6)29-35(4)27-33(2)26-34(3)28-36(5)30-38(7)32-40(9)42(44)45/h33-41,43H,10-32H2,1-9H3,(H,44,45)/t33-,34+,35-,36+,37-,38+,39-,40+,41?/m1/s1.
What are the key properties of (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid?
(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid has a molecular weight of 637.13 g/mol, XLogP of 13.51, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid is sourced from PubChem (CID 52921758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).