[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

C47H86O8Si2 — CID 123834630

IUPAC[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCCC(C)O[C@]1(C)CC[C@@H](O[Si](CC)(CC)CC)CC(=O)O[C@H](C(C)=CC=C[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@H](CC)O[Si](CC)(CC)CC)[C@@H](C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C47H86O8Si2/c1-16-25-37(12)53-47(15)31-30-40(54-56(18-3,19-4)20-5)33-44(49)52-45(36(11)28-29-43(47)50-39(14)48)35(10)27-24-26-34(9)32-42-46(51-42)38(13)41(17-2)55-57(21-6,22-7)23-8/h24,26-29,34,36-38,40-43,45-46H,16-23,25,30-33H2,1-15H3/t34-,36+,37?,38-,40-,41+,42-,43+,45-,46-,47-/m1/s1
InChIKeyXAHVBLXBBGIPPU-TWJLXPAQSA-N
MW835.37 g/mol
LogP12.29
Rot. Bonds23

About [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 123834630) has the molecular formula C47H86O8Si2 and a molecular weight of 835.37 g/mol. Its IUPAC name is [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID123834630
Molecular FormulaC47H86O8Si2
Molecular Weight835.37 g/mol
Exact Mass834.59
IUPAC Name[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCCC(C)O[C@]1(C)CC[C@@H](O[Si](CC)(CC)CC)CC(=O)O[C@H](C(C)=CC=C[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@H](CC)O[Si](CC)(CC)CC)[C@@H](C)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C47H86O8Si2/c1-16-25-37(12)53-47(15)31-30-40(54-56(18-3,19-4)20-5)33-44(49)52-45(36(11)28-29-43(47)50-39(14)48)35(10)27-24-26-34(9)32-42-46(51-42)38(13)41(17-2)55-57(21-6,22-7)23-8/h24,26-29,34,36-38,40-43,45-46H,16-23,25,30-33H2,1-15H3/t34-,36+,37?,38-,40-,41+,42-,43+,45-,46-,47-/m1/s1
InChIKeyXAHVBLXBBGIPPU-TWJLXPAQSA-N
XLogP12.29
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.37
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (CID 123834630) is [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is CCCC(C)O[C@]1(C)CC[C@@H](O[Si](CC)(CC)CC)CC(=O)O[C@H](C(C)=CC=C[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@H](CC)O[Si](CC)(CC)CC)[C@@H](C)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is XAHVBLXBBGIPPU-TWJLXPAQSA-N. The full InChI is InChI=1S/C47H86O8Si2/c1-16-25-37(12)53-47(15)31-30-40(54-56(18-3,19-4)20-5)33-44(49)52-45(36(11)28-29-43(47)50-39(14)48)35(10)27-24-26-34(9)32-42-46(51-42)38(13)41(17-2)55-57(21-6,22-7)23-8/h24,26-29,34,36-38,40-43,45-46H,16-23,25,30-33H2,1-15H3/t34-,36+,37?,38-,40-,41+,42-,43+,45-,46-,47-/m1/s1.
What are the key properties of [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 835.37 g/mol, XLogP of 12.29, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S,7R,10R)-3,7-dimethyl-2-[(6S)-6-methyl-7-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-12-oxo-7-pentan-2-yloxy-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 123834630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).