(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one

C22H44O6 — CID 22879229

IUPAC(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one
SMILESCCCCCCCCCCC(CCCCC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H44O6/c1-3-5-7-8-9-10-11-13-15-17(14-12-6-4-2)19(25)21(27)22(28)20(26)18(24)16-23/h17-18,20-24,26-28H,3-16H2,1-2H3/t17?,18-,20-,21+,22+/m1/s1
InChIKeySCWIWPSUEXCGCY-FQJQIHFKSA-N
MW404.59 g/mol
LogP2.72
Rot. Bonds19

About (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one

(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one (PubChem CID 22879229) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one.

Molecular Properties

Compound Name(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one
PubChem CID22879229
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one
SMILESCCCCCCCCCCC(CCCCC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C22H44O6/c1-3-5-7-8-9-10-11-13-15-17(14-12-6-4-2)19(25)21(27)22(28)20(26)18(24)16-23/h17-18,20-24,26-28H,3-16H2,1-2H3/t17?,18-,20-,21+,22+/m1/s1
InChIKeySCWIWPSUEXCGCY-FQJQIHFKSA-N
XLogP2.72
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 52.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one?
The IUPAC name of (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one (CID 22879229) is (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one.
What is the SMILES notation for (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one?
The canonical SMILES for (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one is CCCCCCCCCCC(CCCCC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one?
The InChIKey is SCWIWPSUEXCGCY-FQJQIHFKSA-N. The full InChI is InChI=1S/C22H44O6/c1-3-5-7-8-9-10-11-13-15-17(14-12-6-4-2)19(25)21(27)22(28)20(26)18(24)16-23/h17-18,20-24,26-28H,3-16H2,1-2H3/t17?,18-,20-,21+,22+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one?
(2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one has a molecular weight of 404.59 g/mol, XLogP of 2.72, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-1,2,3,4,5-pentahydroxy-7-pentylheptadecan-6-one is sourced from PubChem (CID 22879229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).