(5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol

C52H92O7SSi3 — CID 11286083

About (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol

(5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol (PubChem CID 11286083) has the molecular formula C52H92O7SSi3 and a molecular weight of 945.63 g/mol. Its IUPAC name is (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol.

Molecular Properties

• Compound Name: (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol
• PubChem CID: 11286083
• Molecular Formula: C52H92O7SSi3
• Molecular Weight: 945.63 g/mol
• Exact Mass: 944.59
• IUPAC Name: (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol
• SMILES: C/C=C/[C@H]1O[C@@H]([C@H](/C=C/C=C(\C)C[C@H](C)/C=C(C)\C=C\[C@H](CC(CCO)S(=O)(=O)c2ccccc2)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
• InChI: InChI=1S/C52H92O7SSi3/c1-19-27-47-43(8)49(59-62(17,18)52(12,13)14)39-50(56-47)48(58-61(15,16)51(9,10)11)31-26-28-40(5)36-42(7)37-41(6)32-33-44(57-63(20-2,21-3)22-4)38-46(34-35-53)60(54,55)45-29-24-23-25-30-45/h19,23-33,37,42-44,46-50,53H,20-22,34-36,38-39H2,1-18H3/b27-19+,31-26+,33-32+,40-28+,41-37-/t42-,43-,44+,46?,47+,48-,49-,50+/m0/s1
• InChIKey: WCCSFELNHVNCRU-YUBRWTFWSA-N
• XLogP: 14.17
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.63
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol?

The IUPAC name of (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol (CID 11286083) is (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol.

What is the SMILES notation for (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol?

The canonical SMILES for (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol is C/C=C/[C@H]1O[C@@H]([C@H](/C=C/C=C(\C)C[C@H](C)/C=C(C)\C=C\[C@H](CC(CCO)S(=O)(=O)c2ccccc2)O[Si](CC)(CC)CC)O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.

What is the InChIKey of (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol?

The InChIKey is WCCSFELNHVNCRU-YUBRWTFWSA-N. The full InChI is InChI=1S/C52H92O7SSi3/c1-19-27-47-43(8)49(59-62(17,18)52(12,13)14)39-50(56-47)48(58-61(15,16)51(9,10)11)31-26-28-40(5)36-42(7)37-41(6)32-33-44(57-63(20-2,21-3)22-4)38-46(34-35-53)60(54,55)45-29-24-23-25-30-45/h19,23-33,37,42-44,46-50,53H,20-22,34-36,38-39H2,1-18H3/b27-19+,31-26+,33-32+,40-28+,41-37-/t42-,43-,44+,46?,47+,48-,49-,50+/m0/s1.

What are the key properties of (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol?

(5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol has a molecular weight of 945.63 g/mol, XLogP of 14.17, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6E,8Z,10S,12E,14E,16S)-3-(benzenesulfonyl)-16-[tert-butyl(dimethyl)silyl]oxy-16-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-8,10,12-trimethyl-5-triethylsilyloxyhexadeca-6,8,12,14-tetraen-1-ol is sourced from PubChem (CID 11286083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).