[(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate

C43H72O10 — CID 10747635

IUPAC[(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate
SMILESCCCCCC(CCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)OC(C)=O
InChIInChI=1S/C43H72O10/c1-6-7-16-22-36(49-32(3)44)23-19-20-25-38(51-34(5)46)40-27-29-42(53-40)41-28-26-39(52-41)37(50-33(4)45)24-18-15-13-11-9-8-10-12-14-17-21-35-30-31(2)48-43(35)47/h30-31,36-42H,6-29H2,1-5H3/t31-,36?,37+,38-,39+,40+,41+,42+/m0/s1
InChIKeyNZHKXAMABVRCCW-FVTLWSSBSA-N
MW749.04 g/mol
LogP9.57
Rot. Bonds28

About [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate

[(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate (PubChem CID 10747635) has the molecular formula C43H72O10 and a molecular weight of 749.04 g/mol. Its IUPAC name is [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate.

Molecular Properties

Compound Name[(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate
PubChem CID10747635
Molecular FormulaC43H72O10
Molecular Weight749.04 g/mol
Exact Mass748.51
IUPAC Name[(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate
SMILESCCCCCC(CCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)OC(C)=O
InChIInChI=1S/C43H72O10/c1-6-7-16-22-36(49-32(3)44)23-19-20-25-38(51-34(5)46)40-27-29-42(53-40)41-28-26-39(52-41)37(50-33(4)45)24-18-15-13-11-9-8-10-12-14-17-21-35-30-31(2)48-43(35)47/h30-31,36-42H,6-29H2,1-5H3/t31-,36?,37+,38-,39+,40+,41+,42+/m0/s1
InChIKeyNZHKXAMABVRCCW-FVTLWSSBSA-N
XLogP9.57
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.04
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate?
The IUPAC name of [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate (CID 10747635) is [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate.
What is the SMILES notation for [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate?
The canonical SMILES for [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate is CCCCCC(CCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(C)=O)O2)O1)OC(C)=O.
What is the InChIKey of [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate?
The InChIKey is NZHKXAMABVRCCW-FVTLWSSBSA-N. The full InChI is InChI=1S/C43H72O10/c1-6-7-16-22-36(49-32(3)44)23-19-20-25-38(51-34(5)46)40-27-29-42(53-40)41-28-26-39(52-41)37(50-33(4)45)24-18-15-13-11-9-8-10-12-14-17-21-35-30-31(2)48-43(35)47/h30-31,36-42H,6-29H2,1-5H3/t31-,36?,37+,38-,39+,40+,41+,42+/m0/s1.
What are the key properties of [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate?
[(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate has a molecular weight of 749.04 g/mol, XLogP of 9.57, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-acetyloxy-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecan-6-yl] acetate is sourced from PubChem (CID 10747635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).