[5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate

C45H75NO12Si — CID 91263022

About [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate

[5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate (PubChem CID 91263022) has the molecular formula C45H75NO12Si and a molecular weight of 850.18 g/mol. Its IUPAC name is [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate
• PubChem CID: 91263022
• Molecular Formula: C45H75NO12Si
• Molecular Weight: 850.18 g/mol
• Exact Mass: 849.51
• IUPAC Name: [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate
• SMILES: C=CCO[C@@]1(C)C[C@H](C)[C@H](OC2OC(C)C(OC(C)=O)C(N(C)C)C2OC(C)=O)[C@@H](C)[C@H](O[Si](CC)(CC)CC)CC(=O)OC(CC)C(CC(C)=O)C=C(C)C=CC1=O
• InChI: InChI=1S/C45H75NO12Si/c1-16-23-52-45(13)27-29(7)41(57-44-43(55-34(12)49)40(46(14)15)42(32(10)53-44)54-33(11)48)31(9)37(58-59(18-3,19-4)20-5)26-39(51)56-36(17-2)35(25-30(8)47)24-28(6)21-22-38(45)50/h16,21-22,24,29,31-32,35-37,40-44H,1,17-20,23,25-27H2,2-15H3/t29-,31-,32?,35?,36?,37+,40?,41-,42?,43?,44?,45-/m0/s1
• InChIKey: JHXPCRVMJCTIMO-UNQNKIKISA-N
• XLogP: 7.32
• TPSA: 153.20 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.18
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate?

The IUPAC name of [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate (CID 91263022) is [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate?

The canonical SMILES for [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate is C=CCO[C@@]1(C)C[C@H](C)[C@H](OC2OC(C)C(OC(C)=O)C(N(C)C)C2OC(C)=O)[C@@H](C)[C@H](O[Si](CC)(CC)CC)CC(=O)OC(CC)C(CC(C)=O)C=C(C)C=CC1=O.

What is the InChIKey of [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate?

The InChIKey is JHXPCRVMJCTIMO-UNQNKIKISA-N. The full InChI is InChI=1S/C45H75NO12Si/c1-16-23-52-45(13)27-29(7)41(57-44-43(55-34(12)49)40(46(14)15)42(32(10)53-44)54-33(11)48)31(9)37(58-59(18-3,19-4)20-5)26-39(51)56-36(17-2)35(25-30(8)47)24-28(6)21-22-38(45)50/h16,21-22,24,29,31-32,35-37,40-44H,1,17-20,23,25-27H2,2-15H3/t29-,31-,32?,35?,36?,37+,40?,41-,42?,43?,44?,45-/m0/s1.

What are the key properties of [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate?

[5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate has a molecular weight of 850.18 g/mol, XLogP of 7.32, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetyloxy-4-(dimethylamino)-6-[[(4R,5R,6S,7S,9S)-16-ethyl-5,7,9,13-tetramethyl-2,10-dioxo-15-(2-oxopropyl)-9-prop-2-enoxy-4-triethylsilyloxy-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 91263022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).