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

C35H66O7 — CID 44567044

IUPAC5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one
SMILESCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCCC(O)CCCCC2CC(CC(C)O)C(=O)O2)O1
InChIInChI=1S/C35H66O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h27-34,36-39H,3-26H2,1-2H3/t27?,28?,29?,30?,31-,32-,33-,34-/m0/s1
InChIKeyAPSWGNANXYWZHU-NRTXXYNBSA-N
MW598.91 g/mol
LogP7.14
Rot. Bonds26

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

5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one (PubChem CID 44567044) has the molecular formula C35H66O7 and a molecular weight of 598.91 g/mol. Its IUPAC name is 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one.

Molecular Properties

Compound Name5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one
PubChem CID44567044
Molecular FormulaC35H66O7
Molecular Weight598.91 g/mol
Exact Mass598.48
IUPAC Name5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one
SMILESCCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCCC(O)CCCCC2CC(CC(C)O)C(=O)O2)O1
InChIInChI=1S/C35H66O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h27-34,36-39H,3-26H2,1-2H3/t27?,28?,29?,30?,31-,32-,33-,34-/m0/s1
InChIKeyAPSWGNANXYWZHU-NRTXXYNBSA-N
XLogP7.14
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one?
The IUPAC name of 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one (CID 44567044) is 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one.
What is the SMILES notation for 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one?
The canonical SMILES for 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one is CCCCCCCCCCCC[C@H](O)[C@@H]1CC[C@@H]([C@@H](O)CCCCCC(O)CCCCC2CC(CC(C)O)C(=O)O2)O1.
What is the InChIKey of 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one?
The InChIKey is APSWGNANXYWZHU-NRTXXYNBSA-N. The full InChI is InChI=1S/C35H66O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(37)19-16-17-20-30-26-28(25-27(2)36)35(40)41-30/h27-34,36-39H,3-26H2,1-2H3/t27?,28?,29?,30?,31-,32-,33-,34-/m0/s1.
What are the key properties of 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one?
5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one has a molecular weight of 598.91 g/mol, XLogP of 7.14, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(11S)-5,11-dihydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-hydroxypropyl)oxolan-2-one is sourced from PubChem (CID 44567044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).