(Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one

C61H82O8SSi2 — CID 11062095

About (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one

(Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one (PubChem CID 11062095) has the molecular formula C61H82O8SSi2 and a molecular weight of 1031.56 g/mol. Its IUPAC name is (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one.

Molecular Properties

• Compound Name: (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one
• PubChem CID: 11062095
• Molecular Formula: C61H82O8SSi2
• Molecular Weight: 1031.56 g/mol
• Exact Mass: 1030.53
• IUPAC Name: (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one
• SMILES: C=C(/C(=C/COCc1ccccc1)COCc1ccccc1)[C@H](O[Si](CC)(CC)CC)[C@H](OCc1ccccc1)C(=O)C(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)Cc1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C61H82O8SSi2/c1-11-72(12-2,13-3)69-59(49(5)54(47-66-45-52-33-23-16-24-34-52)41-42-65-44-51-31-21-15-22-32-51)60(67-46-53-35-25-17-26-36-53)58(62)57(70(63,64)55-37-27-18-28-38-55)40-39-56(68-71(9,10)61(6,7)8)48(4)43-50-29-19-14-20-30-50/h14-38,41,48,56-57,59-60H,5,11-13,39-40,42-47H2,1-4,6-10H3/b54-41+/t48-,56-,57?,59+,60-/m1/s1
• InChIKey: QVHOUIUMHREFJH-UKCYDERDSA-N
• XLogP: 14.34
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.56
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one?

The IUPAC name of (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one (CID 11062095) is (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one.

What is the SMILES notation for (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one?

The canonical SMILES for (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one is C=C(/C(=C/COCc1ccccc1)COCc1ccccc1)[C@H](O[Si](CC)(CC)CC)[C@H](OCc1ccccc1)C(=O)C(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)Cc1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one?

The InChIKey is QVHOUIUMHREFJH-UKCYDERDSA-N. The full InChI is InChI=1S/C61H82O8SSi2/c1-11-72(12-2,13-3)69-59(49(5)54(47-66-45-52-33-23-16-24-34-52)41-42-65-44-51-31-21-15-22-32-51)60(67-46-53-35-25-17-26-36-53)58(62)57(70(63,64)55-37-27-18-28-38-55)40-39-56(68-71(9,10)61(6,7)8)48(4)43-50-29-19-14-20-30-50/h14-38,41,48,56-57,59-60H,5,11-13,39-40,42-47H2,1-4,6-10H3/b54-41+/t48-,56-,57?,59+,60-/m1/s1.

What are the key properties of (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one?

(Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one has a molecular weight of 1031.56 g/mol, XLogP of 14.34, 31 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,5S,6S,11R,12R)-8-(benzenesulfonyl)-11-[tert-butyl(dimethyl)silyl]oxy-12-methyl-4-methylidene-13-phenyl-1,6-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-5-triethylsilyloxytridec-2-en-7-one is sourced from PubChem (CID 11062095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).