(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid

C37H74O3 — CID 52921755

IUPAC(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid
SMILESCCCCCCCCCCCCCCCC(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(=O)O
InChIInChI=1S/C37H74O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(38)34(7)27-32(5)25-30(3)23-29(2)24-31(4)26-33(6)28-35(8)37(39)40/h29-36,38H,9-28H2,1-8H3,(H,39,40)/t29-,30+,31-,32+,33-,34+,35-,36?/m0/s1
InChIKeySPDPRVWYMSZLCQ-FJJIAIDXSA-N
MW567.00 g/mol
LogP11.71
Rot. Bonds28

About (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid

(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid (PubChem CID 52921755) has the molecular formula C37H74O3 and a molecular weight of 567.00 g/mol. Its IUPAC name is (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid.

Molecular Properties

Compound Name(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid
PubChem CID52921755
Molecular FormulaC37H74O3
Molecular Weight567.00 g/mol
Exact Mass566.56
IUPAC Name(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid
SMILESCCCCCCCCCCCCCCCC(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(=O)O
InChIInChI=1S/C37H74O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(38)34(7)27-32(5)25-30(3)23-29(2)24-31(4)26-33(6)28-35(8)37(39)40/h29-36,38H,9-28H2,1-8H3,(H,39,40)/t29-,30+,31-,32+,33-,34+,35-,36?/m0/s1
InChIKeySPDPRVWYMSZLCQ-FJJIAIDXSA-N
XLogP11.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.00
LogP ≤ 511.71
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)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid?
The IUPAC name of (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid (CID 52921755) is (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid.
What is the SMILES notation for (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid?
The canonical SMILES for (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid is CCCCCCCCCCCCCCCC(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(=O)O.
What is the InChIKey of (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid?
The InChIKey is SPDPRVWYMSZLCQ-FJJIAIDXSA-N. The full InChI is InChI=1S/C37H74O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(38)34(7)27-32(5)25-30(3)23-29(2)24-31(4)26-33(6)28-35(8)37(39)40/h29-36,38H,9-28H2,1-8H3,(H,39,40)/t29-,30+,31-,32+,33-,34+,35-,36?/m0/s1.
What are the key properties of (2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid?
(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid has a molecular weight of 567.00 g/mol, XLogP of 11.71, 28 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)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid is sourced from PubChem (CID 52921755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).