[(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C38H54O10Si — CID 10842423

About [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10842423) has the molecular formula C38H54O10Si and a molecular weight of 698.93 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 10842423
• Molecular Formula: C38H54O10Si
• Molecular Weight: 698.93 g/mol
• Exact Mass: 698.35
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCCCC(=O)O[C@@]12CO[C@@H]1C[C@H](O[Si](CC)(CC)CC)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C38H54O10Si/c1-9-13-19-28(40)47-37-22-45-27(37)20-26(48-49(10-2,11-3)12-4)36(8)31(37)33(46-34(43)24-17-15-14-16-18-24)38(44)21-25(39)23(5)29(35(38,6)7)30(41)32(36)42/h14-18,26-27,30-31,33,41,44H,9-13,19-22H2,1-8H3/t26-,27+,30+,31-,33-,36+,37-,38+/m0/s1
• InChIKey: WVZKWZGVQDRIIJ-MDEDISAXSA-N
• XLogP: 5.49
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10842423) is [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCCC(=O)O[C@@]12CO[C@@H]1C[C@H](O[Si](CC)(CC)CC)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is WVZKWZGVQDRIIJ-MDEDISAXSA-N. The full InChI is InChI=1S/C38H54O10Si/c1-9-13-19-28(40)47-37-22-45-27(37)20-26(48-49(10-2,11-3)12-4)36(8)31(37)33(46-34(43)24-17-15-14-16-18-24)38(44)21-25(39)23(5)29(35(38,6)7)30(41)32(36)42/h14-18,26-27,30-31,33,41,44H,9-13,19-22H2,1-8H3/t26-,27+,30+,31-,33-,36+,37-,38+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 698.93 g/mol, XLogP of 5.49, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R)-1,12-dihydroxy-10,14,17,17-tetramethyl-11,15-dioxo-4-pentanoyloxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 10842423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).