(2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one

C24H48O6 — CID 18648082

IUPAC(2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one
SMILESCCCCCCCCCCC(CCCCCCC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O6/c1-3-5-7-9-10-11-13-15-17-19(16-14-12-8-6-4-2)21(27)23(29)24(30)22(28)20(26)18-25/h19-20,22-26,28-30H,3-18H2,1-2H3/t19?,20-,22-,23+,24+/m1/s1
InChIKeyRDQGHZOYPXHATH-SRZMHENASA-N
MW432.64 g/mol
LogP3.50
Rot. Bonds21

About (2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one

(2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one (PubChem CID 18648082) has the molecular formula C24H48O6 and a molecular weight of 432.64 g/mol. Its IUPAC name is (2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one.

Molecular Properties

Compound Name(2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one
PubChem CID18648082
Molecular FormulaC24H48O6
Molecular Weight432.64 g/mol
Exact Mass432.35
IUPAC Name(2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one
SMILESCCCCCCCCCCC(CCCCCCC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C24H48O6/c1-3-5-7-9-10-11-13-15-17-19(16-14-12-8-6-4-2)21(27)23(29)24(30)22(28)20(26)18-25/h19-20,22-26,28-30H,3-18H2,1-2H3/t19?,20-,22-,23+,24+/m1/s1
InChIKeyRDQGHZOYPXHATH-SRZMHENASA-N
XLogP3.50
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.64
LogP ≤ 53.50
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)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one?
The IUPAC name of (2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one (CID 18648082) is (2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one.
What is the SMILES notation for (2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one?
The canonical SMILES for (2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one is CCCCCCCCCCC(CCCCCCC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one?
The InChIKey is RDQGHZOYPXHATH-SRZMHENASA-N. The full InChI is InChI=1S/C24H48O6/c1-3-5-7-9-10-11-13-15-17-19(16-14-12-8-6-4-2)21(27)23(29)24(30)22(28)20(26)18-25/h19-20,22-26,28-30H,3-18H2,1-2H3/t19?,20-,22-,23+,24+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one?
(2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one has a molecular weight of 432.64 g/mol, XLogP of 3.50, 21 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-7-heptyl-1,2,3,4,5-pentahydroxyheptadecan-6-one is sourced from PubChem (CID 18648082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).