3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

C41H66O11S2 — CID 88566844

IUPAC3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H](C[C@@H](C)C(=C)C(O)C[C@@H]1OC(C[C@H](C)CC)C(OC)[C@H]1CS(=O)(=O)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C41H66O11S2/c1-11-27(2)22-38-39(48-9)34(26-54(46,47)33-17-13-12-14-18-33)37(51-38)25-35(42)30(5)28(3)23-32(52-53(10,44)45)19-20-36-29(4)24-31(50-36)16-15-21-49-40(43)41(6,7)8/h12-14,17-18,27-28,31-32,34-39,42H,4-5,11,15-16,19-26H2,1-3,6-10H3/t27-,28-,31+,32-,34+,35?,36?,37+,38?,39?/m1/s1
InChIKeyKEOAEZQHGRTZLA-PFMOXNSLSA-N
MW799.10 g/mol
LogP6.84
Rot. Bonds22

About 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 88566844) has the molecular formula C41H66O11S2 and a molecular weight of 799.10 g/mol. Its IUPAC name is 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID88566844
Molecular FormulaC41H66O11S2
Molecular Weight799.10 g/mol
Exact Mass798.40
IUPAC Name3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H](C[C@@H](C)C(=C)C(O)C[C@@H]1OC(C[C@H](C)CC)C(OC)[C@H]1CS(=O)(=O)c1ccccc1)OS(C)(=O)=O
InChIInChI=1S/C41H66O11S2/c1-11-27(2)22-38-39(48-9)34(26-54(46,47)33-17-13-12-14-18-33)37(51-38)25-35(42)30(5)28(3)23-32(52-53(10,44)45)19-20-36-29(4)24-31(50-36)16-15-21-49-40(43)41(6,7)8/h12-14,17-18,27-28,31-32,34-39,42H,4-5,11,15-16,19-26H2,1-3,6-10H3/t27-,28-,31+,32-,34+,35?,36?,37+,38?,39?/m1/s1
InChIKeyKEOAEZQHGRTZLA-PFMOXNSLSA-N
XLogP6.84
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.10
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate 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 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 88566844) is 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H](C[C@@H](C)C(=C)C(O)C[C@@H]1OC(C[C@H](C)CC)C(OC)[C@H]1CS(=O)(=O)c1ccccc1)OS(C)(=O)=O.
What is the InChIKey of 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is KEOAEZQHGRTZLA-PFMOXNSLSA-N. The full InChI is InChI=1S/C41H66O11S2/c1-11-27(2)22-38-39(48-9)34(26-54(46,47)33-17-13-12-14-18-33)37(51-38)25-35(42)30(5)28(3)23-32(52-53(10,44)45)19-20-36-29(4)24-31(50-36)16-15-21-49-40(43)41(6,7)8/h12-14,17-18,27-28,31-32,34-39,42H,4-5,11,15-16,19-26H2,1-3,6-10H3/t27-,28-,31+,32-,34+,35?,36?,37+,38?,39?/m1/s1.
What are the key properties of 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 799.10 g/mol, XLogP of 6.84, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-5-[(3R,5R)-8-[(2S,3S)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylidene-3-methylsulfonyloxyoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88566844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).