(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

C37H66O8 — CID 10651716

IUPAC(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
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](CC(C)=O)C(=O)O3)O2)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-29(43-34)16-13-10-9-11-14-17-30-26-28(25-27(2)38)37(42)44-30/h28-36,39-41H,3-26H2,1-2H3/t28-,29+,30+,31+,32-,33+,34-,35-,36+/m1/s1
InChIKeyWAZNHZWSJGMXPS-AVVAWWGJSA-N
MW638.93 g/mol
LogP7.12
Rot. Bonds25

About (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

(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 (PubChem CID 10651716) has the molecular formula C37H66O8 and a molecular weight of 638.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10651716
Molecular FormulaC37H66O8
Molecular Weight638.93 g/mol
Exact Mass638.48
IUPAC Name(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
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](CC(C)=O)C(=O)O3)O2)O1
InChIInChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-29(43-34)16-13-10-9-11-14-17-30-26-28(25-27(2)38)37(42)44-30/h28-36,39-41H,3-26H2,1-2H3/t28-,29+,30+,31+,32-,33+,34-,35-,36+/m1/s1
InChIKeyWAZNHZWSJGMXPS-AVVAWWGJSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](CC(C)=O)C(=O)O3)O2)O1.
What is the InChIKey of (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?
The InChIKey is WAZNHZWSJGMXPS-AVVAWWGJSA-N. The full InChI is InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-29(43-34)16-13-10-9-11-14-17-30-26-28(25-27(2)38)37(42)44-30/h28-36,39-41H,3-26H2,1-2H3/t28-,29+,30+,31+,32-,33+,34-,35-,36+/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 10651716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).