methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate

C55H84O16Si — CID 134841260

About methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate

methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate (PubChem CID 134841260) has the molecular formula C55H84O16Si and a molecular weight of 1029.35 g/mol. Its IUPAC name is methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
• PubChem CID: 134841260
• Molecular Formula: C55H84O16Si
• Molecular Weight: 1029.35 g/mol
• Exact Mass: 1028.55
• IUPAC Name: methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate
• SMILES: C=C1C[C@H]2CC3(OC)O[C@H](C[C@@H](O[Si](CC)(CC)CC)CC(=O)O[C@@H]([C@@H](C)OCOCc4ccccc4)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](OC)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C
• InChI: InChI=1S/C55H84O16Si/c1-15-72(16-2,17-3)71-45-29-44-31-48(65-38(6)56)53(10,11)54(61-13,69-44)33-46-26-36(4)25-42(67-46)23-24-52(8,9)55(62-14)51(66-39(7)57)41(28-49(58)60-12)27-43(70-55)30-47(68-50(59)32-45)37(5)64-35-63-34-40-21-19-18-20-22-40/h18-24,28,37,42-48,51H,4,15-17,25-27,29-35H2,1-3,5-14H3/b24-23+,41-28+/t37-,42+,43+,44-,45-,46+,47-,48+,51+,54?,55-/m1/s1
• InChIKey: RUTZEMOAHVADKN-XNSBOQPWSA-N
• XLogP: 9.38
• TPSA: 179.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.35
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?

The IUPAC name of methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate (CID 134841260) is methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate.

What is the SMILES notation for methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?

The canonical SMILES for methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate is C=C1C[C@H]2CC3(OC)O[C@H](C[C@@H](O[Si](CC)(CC)CC)CC(=O)O[C@@H]([C@@H](C)OCOCc4ccccc4)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](OC)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C.

What is the InChIKey of methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?

The InChIKey is RUTZEMOAHVADKN-XNSBOQPWSA-N. The full InChI is InChI=1S/C55H84O16Si/c1-15-72(16-2,17-3)71-45-29-44-31-48(65-38(6)56)53(10,11)54(61-13,69-44)33-46-26-36(4)25-42(67-46)23-24-52(8,9)55(62-14)51(66-39(7)57)41(28-49(58)60-12)27-43(70-55)30-47(68-50(59)32-45)37(5)64-35-63-34-40-21-19-18-20-22-40/h18-24,28,37,42-48,51H,4,15-17,25-27,29-35H2,1-3,5-14H3/b24-23+,41-28+/t37-,42+,43+,44-,45-,46+,47-,48+,51+,54?,55-/m1/s1.

What are the key properties of methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate?

methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate has a molecular weight of 1029.35 g/mol, XLogP of 9.38, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(3S,7R,8E,11S,12S,15S,17R,21R,23S,25S)-12,25-diacetyloxy-1,11-dimethoxy-10,10,26,26-tetramethyl-5-methylidene-19-oxo-17-[(1R)-1-(phenylmethoxymethoxy)ethyl]-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-13-ylidene]acetate is sourced from PubChem (CID 134841260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).