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

C40H58O10Si — CID 10652499

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-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,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 10652499) has the molecular formula C40H58O10Si and a molecular weight of 726.98 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-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,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 10652499
• Molecular Formula: C40H58O10Si
• Molecular Weight: 726.98 g/mol
• Exact Mass: 726.38
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: C=CCO[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OC(=O)CCC)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
• InChI: InChI=1S/C40H58O10Si/c1-10-18-30(42)49-39-24-47-29(39)22-28(50-51(12-3,13-4)14-5)38(9)33(39)35(48-36(44)26-19-16-15-17-20-26)40(45)23-27(41)25(6)31(37(40,7)8)32(34(38)43)46-21-11-2/h11,15-17,19-20,27-29,32-33,35,41,45H,2,10,12-14,18,21-24H2,1,3-9H3/t27-,28-,29+,32+,33-,35-,38+,39-,40+/m0/s1
• InChIKey: YDDZUMYPFOLYHW-YLGOGATQSA-N
• XLogP: 6.10
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.98
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-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,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 10652499) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-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,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-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,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is C=CCO[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)C[C@H]3OC[C@@]3(OC(=O)CCC)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C.

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

The InChIKey is YDDZUMYPFOLYHW-YLGOGATQSA-N. The full InChI is InChI=1S/C40H58O10Si/c1-10-18-30(42)49-39-24-47-29(39)22-28(50-51(12-3,13-4)14-5)38(9)33(39)35(48-36(44)26-19-16-15-17-20-26)40(45)23-27(41)25(6)31(37(40,7)8)32(34(38)43)46-21-11-2/h11,15-17,19-20,27-29,32-33,35,41,45H,2,10,12-14,18,21-24H2,1,3-9H3/t27-,28-,29+,32+,33-,35-,38+,39-,40+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-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,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 726.98 g/mol, XLogP of 6.10, 13 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,15S)-4-butanoyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enoxy-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 10652499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).