[(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

C43H78O8Si2 — CID 123694608

IUPAC[(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC)[C@@H](OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C43H78O8Si2/c1-15-37(51-53(19-5,20-6)21-7)34(11)42-38(48-42)29-31(8)23-22-24-32(9)41-33(10)25-26-39(47-35(12)44)43(13,46-14)28-27-36(30-40(45)49-41)50-52(16-2,17-3)18-4/h22-26,31,33-34,36-39,41-42H,15-21,27-30H2,1-14H3/t31-,33+,34-,36-,37+,38-,39+,41-,42-,43-/m1/s1
InChIKeyWOVVXQSWRDYMIY-XGTXJUCLSA-N
MW779.26 g/mol
LogP10.73
Rot. Bonds20

About [(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 123694608) has the molecular formula C43H78O8Si2 and a molecular weight of 779.26 g/mol. Its IUPAC name is [(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID123694608
Molecular FormulaC43H78O8Si2
Molecular Weight779.26 g/mol
Exact Mass778.52
IUPAC Name[(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC)[C@@H](OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C43H78O8Si2/c1-15-37(51-53(19-5,20-6)21-7)34(11)42-38(48-42)29-31(8)23-22-24-32(9)41-33(10)25-26-39(47-35(12)44)43(13,46-14)28-27-36(30-40(45)49-41)50-52(16-2,17-3)18-4/h22-26,31,33-34,36-39,41-42H,15-21,27-30H2,1-14H3/t31-,33+,34-,36-,37+,38-,39+,41-,42-,43-/m1/s1
InChIKeyWOVVXQSWRDYMIY-XGTXJUCLSA-N
XLogP10.73
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.26
LogP ≤ 510.73
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)-7-methoxy-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-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)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (CID 123694608) is [(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is CC[C@H](O[Si](CC)(CC)CC)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O[Si](CC)(CC)CC)CC[C@@](C)(OC)[C@@H](OC(C)=O)C=C[C@@H]1C.
What is the InChIKey of [(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is WOVVXQSWRDYMIY-XGTXJUCLSA-N. The full InChI is InChI=1S/C43H78O8Si2/c1-15-37(51-53(19-5,20-6)21-7)34(11)42-38(48-42)29-31(8)23-22-24-32(9)41-33(10)25-26-39(47-35(12)44)43(13,46-14)28-27-36(30-40(45)49-41)50-52(16-2,17-3)18-4/h22-26,31,33-34,36-39,41-42H,15-21,27-30H2,1-14H3/t31-,33+,34-,36-,37+,38-,39+,41-,42-,43-/m1/s1.
What are the key properties of [(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,6S,7R,10R)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 779.26 g/mol, XLogP of 10.73, 20 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)-7-methoxy-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-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 123694608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).