(3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C52H72O8Si — CID 177396376

About (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 177396376) has the molecular formula C52H72O8Si and a molecular weight of 853.23 g/mol. Its IUPAC name is (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

• Compound Name: (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• PubChem CID: 177396376
• Molecular Formula: C52H72O8Si
• Molecular Weight: 853.23 g/mol
• Exact Mass: 852.50
• IUPAC Name: (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
• SMILES: CC[Si](CC)(O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@@H](C)COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(OC)C=C/C=C(/C)C[C@@H]1C)C(C)C
• InChI: InChI=1S/C52H72O8Si/c1-14-61(15-2,36(3)4)60-49-39(7)32-37(5)20-19-23-47(56-12)50(59-51(53)48(57-13)34-38(6)33-40(49)8)41(9)35-58-52(42-21-17-16-18-22-42,43-24-28-45(54-10)29-25-43)44-26-30-46(55-11)31-27-44/h16-31,33-34,36,39-41,47,49-50H,14-15,32,35H2,1-13H3/b23-19?,37-20-,38-33+,48-34-/t39-,40+,41-,47?,49-,50+/m0/s1
• InChIKey: AZWYSUNGERGFIR-JGCYIACZSA-N
• XLogP: 12.01
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.23
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The IUPAC name of (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 177396376) is (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

What is the SMILES notation for (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The canonical SMILES for (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CC[Si](CC)(O[C@@H]1[C@H](C)/C=C(C)/C=C(\OC)C(=O)O[C@H]([C@@H](C)COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)C(OC)C=C/C=C(/C)C[C@@H]1C)C(C)C.

What is the InChIKey of (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

The InChIKey is AZWYSUNGERGFIR-JGCYIACZSA-N. The full InChI is InChI=1S/C52H72O8Si/c1-14-61(15-2,36(3)4)60-49-39(7)32-37(5)20-19-23-47(56-12)50(59-51(53)48(57-13)34-38(6)33-40(49)8)41(9)35-58-52(42-21-17-16-18-22-42,43-24-28-45(54-10)29-25-43)44-26-30-46(55-11)31-27-44/h16-31,33-34,36,39-41,47,49-50H,14-15,32,35H2,1-13H3/b23-19?,37-20-,38-33+,48-34-/t39-,40+,41-,47?,49-,50+/m0/s1.

What are the key properties of (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?

(3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 853.23 g/mol, XLogP of 12.01, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E,7R,8S,9S,11Z,16R)-16-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]propan-2-yl]-8-[diethyl(propan-2-yl)silyl]oxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 177396376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).