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

C33H34Cl6O12 — CID 143209552

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

[(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 143209552) has the molecular formula C33H34Cl6O12 and a molecular weight of 835.34 g/mol. Its IUPAC name is [(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 143209552
• Molecular Formula: C33H34Cl6O12
• Molecular Weight: 835.34 g/mol
• Exact Mass: 832.02
• IUPAC Name: [(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12COC1CC(OC(=O)C(Cl)(Cl)Cl)C1(C)C(=O)C(OC(=O)C(Cl)(Cl)Cl)C3=C(C)[C@@H](O)CC(O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
• InChI: InChI=1S/C33H34Cl6O12/c1-14-17(41)12-31(46)24(50-25(43)16-9-7-6-8-10-16)22-29(5,23(42)21(20(14)28(31,3)4)49-27(45)33(37,38)39)18(48-26(44)32(34,35)36)11-19-30(22,13-47-19)51-15(2)40/h6-10,17-19,21-22,24,41,46H,11-13H2,1-5H3/t17-,18?,19?,21?,22-,24-,29?,30-,31?/m0/s1
• InChIKey: MOVNSSAFQRVRCH-MFNVYVIQSA-N
• XLogP: 4.92
• TPSA: 171.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.34
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 143209552) is [(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12COC1CC(OC(=O)C(Cl)(Cl)Cl)C1(C)C(=O)C(OC(=O)C(Cl)(Cl)Cl)C3=C(C)[C@@H](O)CC(O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.

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

The InChIKey is MOVNSSAFQRVRCH-MFNVYVIQSA-N. The full InChI is InChI=1S/C33H34Cl6O12/c1-14-17(41)12-31(46)24(50-25(43)16-9-7-6-8-10-16)22-29(5,23(42)21(20(14)28(31,3)4)49-27(45)33(37,38)39)18(48-26(44)32(34,35)36)11-19-30(22,13-47-19)51-15(2)40/h6-10,17-19,21-22,24,41,46H,11-13H2,1-5H3/t17-,18?,19?,21?,22-,24-,29?,30-,31?/m0/s1.

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

[(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 835.34 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 143209552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).