[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate

C43H75NO13Si2 — CID 59083808

About [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate (PubChem CID 59083808) has the molecular formula C43H75NO13Si2 and a molecular weight of 870.24 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate
• PubChem CID: 59083808
• Molecular Formula: C43H75NO13Si2
• Molecular Weight: 870.24 g/mol
• Exact Mass: 869.48
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(O)[C@H]2[C@H](OC(C)=O)[C@]3(O)CC(OC(=O)[C@H](O[Si](CC)(CC)CC)[C@H](C)NC(=O)OC(C)(C)C)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C43H75NO13Si2/c1-16-58(17-2,18-3)56-29-22-30-42(50,24-52-30)34-36(53-27(9)45)43(51)23-28(25(7)31(40(43,13)14)32(46)35(47)41(29,34)15)54-37(48)33(57-59(19-4,20-5)21-6)26(8)44-38(49)55-39(10,11)12/h26,28-30,32-34,36,46,50-51H,16-24H2,1-15H3,(H,44,49)/t26-,28?,29-,30+,32+,33+,34-,36-,41+,42-,43+/m0/s1
• InChIKey: OGHQRYJCGPUGPD-KEAHBKCMSA-N
• XLogP: 6.10
• TPSA: 196.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.24
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
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 [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate (CID 59083808) is [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate is CC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(O)[C@H]2[C@H](OC(C)=O)[C@]3(O)CC(OC(=O)[C@H](O[Si](CC)(CC)CC)[C@H](C)NC(=O)OC(C)(C)C)C(C)=C([C@@H](O)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate?

The InChIKey is OGHQRYJCGPUGPD-KEAHBKCMSA-N. The full InChI is InChI=1S/C43H75NO13Si2/c1-16-58(17-2,18-3)56-29-22-30-42(50,24-52-30)34-36(53-27(9)45)43(51)23-28(25(7)31(40(43,13)14)32(46)35(47)41(29,34)15)54-37(48)33(57-59(19-4,20-5)21-6)26(8)44-38(49)55-39(10,11)12/h26,28-30,32-34,36,46,50-51H,16-24H2,1-15H3,(H,44,49)/t26-,28?,29-,30+,32+,33+,34-,36-,41+,42-,43+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate?

[(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate has a molecular weight of 870.24 g/mol, XLogP of 6.10, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R)-2-acetyloxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybutanoate is sourced from PubChem (CID 59083808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).