[(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate

C43H72O11 — CID 10747732

IUPAC[(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate
SMILESCCCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@@H](CC[C@H](OC(C)=O)[C@@H]2CC[C@@H](CCCCC[C@@H]3CC(CC(C)=O)C(=O)O3)O2)OC(C)=O)O1
InChIInChI=1S/C43H72O11/c1-6-7-8-9-10-11-12-13-14-18-21-37(49-31(3)45)41-26-27-42(54-41)39(51-33(5)47)25-24-38(50-32(4)46)40-23-22-35(52-40)19-16-15-17-20-36-29-34(28-30(2)44)43(48)53-36/h34-42H,6-29H2,1-5H3/t34?,35-,36-,37-,38+,39-,40+,41-,42-/m1/s1
InChIKeyDGJHUCXOCHGPOL-AFEBDRHLSA-N
MW765.04 g/mol
LogP8.83
Rot. Bonds28

About [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate

[(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate (PubChem CID 10747732) has the molecular formula C43H72O11 and a molecular weight of 765.04 g/mol. Its IUPAC name is [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate
PubChem CID10747732
Molecular FormulaC43H72O11
Molecular Weight765.04 g/mol
Exact Mass764.51
IUPAC Name[(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate
SMILESCCCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@@H](CC[C@H](OC(C)=O)[C@@H]2CC[C@@H](CCCCC[C@@H]3CC(CC(C)=O)C(=O)O3)O2)OC(C)=O)O1
InChIInChI=1S/C43H72O11/c1-6-7-8-9-10-11-12-13-14-18-21-37(49-31(3)45)41-26-27-42(54-41)39(51-33(5)47)25-24-38(50-32(4)46)40-23-22-35(52-40)19-16-15-17-20-36-29-34(28-30(2)44)43(48)53-36/h34-42H,6-29H2,1-5H3/t34?,35-,36-,37-,38+,39-,40+,41-,42-/m1/s1
InChIKeyDGJHUCXOCHGPOL-AFEBDRHLSA-N
XLogP8.83
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.04
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate?
The IUPAC name of [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate (CID 10747732) is [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate.
What is the SMILES notation for [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate?
The canonical SMILES for [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate is CCCCCCCCCCCC[C@@H](OC(C)=O)[C@H]1CC[C@H]([C@@H](CC[C@H](OC(C)=O)[C@@H]2CC[C@@H](CCCCC[C@@H]3CC(CC(C)=O)C(=O)O3)O2)OC(C)=O)O1.
What is the InChIKey of [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate?
The InChIKey is DGJHUCXOCHGPOL-AFEBDRHLSA-N. The full InChI is InChI=1S/C43H72O11/c1-6-7-8-9-10-11-12-13-14-18-21-37(49-31(3)45)41-26-27-42(54-41)39(51-33(5)47)25-24-38(50-32(4)46)40-23-22-35(52-40)19-16-15-17-20-36-29-34(28-30(2)44)43(48)53-36/h34-42H,6-29H2,1-5H3/t34?,35-,36-,37-,38+,39-,40+,41-,42-/m1/s1.
What are the key properties of [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate?
[(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate has a molecular weight of 765.04 g/mol, XLogP of 8.83, 28 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,5R)-5-[(1R,4S)-1,4-diacetyloxy-4-[(2S,5R)-5-[5-[(2R)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]pentyl]oxolan-2-yl]butyl]oxolan-2-yl]tridecyl] acetate is sourced from PubChem (CID 10747732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).