(3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one

C37H66O8 — CID 162930297

IUPAC(3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one
SMILESCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CC[C@H](O)[C@H]2CC[C@@H](CCCCCCC[C@@H]3C[C@@H](C(=O)CC)C(=O)O3)O2)O1
InChIInChI=1S/C37H66O8/c1-3-5-6-7-8-9-13-16-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-27(43-34)17-14-11-10-12-15-18-28-26-29(30(38)4-2)37(42)44-28/h27-29,31-36,39-41H,3-26H2,1-2H3/t27-,28-,29+,31+,32+,33-,34-,35+,36-/m1/s1
InChIKeyKUJOEQXMGOOODW-DNQBQYGDSA-N
MW638.93 g/mol
LogP7.12
Rot. Bonds25

About (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one

(3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one (PubChem CID 162930297) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one
PubChem CID162930297
Molecular FormulaC37H66O8
Molecular Weight638.93 g/mol
Exact Mass638.48
IUPAC Name(3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one
SMILESCCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CC[C@H](O)[C@H]2CC[C@@H](CCCCCCC[C@@H]3C[C@@H](C(=O)CC)C(=O)O3)O2)O1
InChIInChI=1S/C37H66O8/c1-3-5-6-7-8-9-13-16-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-27(43-34)17-14-11-10-12-15-18-28-26-29(30(38)4-2)37(42)44-28/h27-29,31-36,39-41H,3-26H2,1-2H3/t27-,28-,29+,31+,32+,33-,34-,35+,36-/m1/s1
InChIKeyKUJOEQXMGOOODW-DNQBQYGDSA-N
XLogP7.12
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one with MolForge

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Related Compounds

5-[7-[(5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 10077869
(3S,5S)-5-[7-[(2S,5R)-5-[(1R,4S)-1,4-dihydroxy-4-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 10651716
(3S,5R)-5-[6-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]hexyl]-3-(2-oxopropyl)oxolan-2-one
CID 162949641
(5R)-5-[(6R,9R)-6,9-dihydroxy-9-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]nonyl]-3-(2-oxopropyl)oxolan-2-one
CID 11801683
(3R,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 11801684
(5S)-5-[7,13-dihydroxy-13-[5-(1-hydroxyundecyl)oxolan-2-yl]tridecyl]-3-(2-oxopropyl)oxolan-2-one
CID 165367206
(5S)-5-[(11R)-11-hydroxy-11-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 10416457
(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxynonyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 163037936
5-[(11R)-11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 5318503
(5S)-5-[(11S)-11-hydroxy-11-[(2S,5R)-5-[(2R,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 5459112
(3S,5R)-5-[(11R)-11-hydroxy-11-[(2R)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
CID 118701179
(3S,5R)-3-(2-oxopropyl)-5-[(11R)-6,7,11-trihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]oxolan-2-one
CID 102585924

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one?
The IUPAC name of (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one (CID 162930297) is (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one.
What is the SMILES notation for (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one?
The canonical SMILES for (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one is CCCCCCCCCC[C@H](O)[C@@H]1CC[C@H]([C@H](O)CC[C@H](O)[C@H]2CC[C@@H](CCCCCCC[C@@H]3C[C@@H](C(=O)CC)C(=O)O3)O2)O1.
What is the InChIKey of (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one?
The InChIKey is KUJOEQXMGOOODW-DNQBQYGDSA-N. The full InChI is InChI=1S/C37H66O8/c1-3-5-6-7-8-9-13-16-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-27(43-34)17-14-11-10-12-15-18-28-26-29(30(38)4-2)37(42)44-28/h27-29,31-36,39-41H,3-26H2,1-2H3/t27-,28-,29+,31+,32+,33-,34-,35+,36-/m1/s1.
What are the key properties of (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one?
(3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one has a molecular weight of 638.93 g/mol, XLogP of 7.12, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[7-[(2R,5R)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-propanoyloxolan-2-one is sourced from PubChem (CID 162930297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).