(3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

C35H64O7 — CID 10077260

IUPAC(3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)CC[C@H](O)CCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28-,29-,30-,31-,32+,33-,34-/m1/s1
InChIKeyFUIXSBBJEDTCNV-XHGVOVHCSA-N
MW596.89 g/mol
LogP7.35
Rot. Bonds26

About (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

(3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one (PubChem CID 10077260) has the molecular formula C35H64O7 and a molecular weight of 596.89 g/mol. Its IUPAC name is (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID10077260
Molecular FormulaC35H64O7
Molecular Weight596.89 g/mol
Exact Mass596.47
IUPAC Name(3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
SMILESCCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)CC[C@H](O)CCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O1
InChIInChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28-,29-,30-,31-,32+,33-,34-/m1/s1
InChIKeyFUIXSBBJEDTCNV-XHGVOVHCSA-N
XLogP7.35
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.89
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one with MolForge

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Related Compounds

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Sorbitan Diisostearate
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(5S)-5-[(11R)-11-hydroxy-11-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
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5-[7-(5-{1,4-Dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)heptyl]-3-(2-oxopropyl)oxolan-2-one
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Gigantetrocinone
CID 10438502
(5S)-3-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-5-methyloxolan-2-one
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(R)-5-{(S)-11-Hydroxy-11-[(2S,5S)-5-((S)-1-hydroxy-tridecyl)-tetrahydro-furan-2-yl]-6-oxo-undecyl}-3-(2-oxo-propyl)-dihydro-furan-2-one
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(5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
CID 44374023

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
The IUPAC name of (3S,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 10077260) is (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one.
What is the SMILES notation for (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
The canonical SMILES for (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one is CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@@H](O)CC[C@H](O)CCCCCCC[C@@H]2C[C@@H](CC(C)=O)C(=O)O2)O1.
What is the InChIKey of (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
The InChIKey is FUIXSBBJEDTCNV-XHGVOVHCSA-N. The full InChI is InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-14-17-20-31(38)33-23-24-34(42-33)32(39)22-21-29(37)18-15-12-11-13-16-19-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28-,29-,30-,31-,32+,33-,34-/m1/s1.
What are the key properties of (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one?
(3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one has a molecular weight of 596.89 g/mol, XLogP of 7.35, 26 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(8R,11S)-8,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one is sourced from PubChem (CID 10077260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).