[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

About [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (PubChem CID 11400294) has the molecular formula C34H32Cl6O14 and a molecular weight of 877.33 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

Molecular Properties

Compound Name	[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
PubChem CID	11400294
Molecular Formula	C34H32Cl6O14
Molecular Weight	877.33 g/mol
Exact Mass	873.99
IUPAC Name	[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
SMILES	CC(=O)O[C@@]12COC1C[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@]1(C)C(=O)[C@H](OC(=O)C(Cl)(Cl)Cl)C3=C(C)[C@@H](O)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChI	InChI=1S/C34H32Cl6O14/c1-13-18-20(50-27(46)34(38,39)40)22(43)30(5)16(49-26(45)33(35,36)37)11-17-31(12-48-17,53-14(2)41)21(30)24(51-25(44)15-9-7-6-8-10-15)32(29(18,3)4)23(19(13)42)52-28(47)54-32/h6-10,16-17,19-21,23-24,42H,11-12H2,1-5H3/t16-,17?,19+,20+,21-,23-,24-,30+,31-,32+/m0/s1
InChIKey	FWDRCQVKJVVBOQ-KEZWOYQHSA-N
XLogP	5.08
TPSA	187.26 Å²
H-Bond Donors	1
H-Bond Acceptors	14
Rotatable Bonds	5
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.33
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (CID 11400294) is [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is CC(=O)O[C@@]12COC1C[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@]1(C)C(=O)[C@H](OC(=O)C(Cl)(Cl)Cl)C3=C(C)[C@@H](O)[C@@H]4OC(=O)O[C@]4([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The InChIKey is FWDRCQVKJVVBOQ-KEZWOYQHSA-N. The full InChI is InChI=1S/C34H32Cl6O14/c1-13-18-20(50-27(46)34(38,39)40)22(43)30(5)16(49-26(45)33(35,36)37)11-17-31(12-48-17,53-14(2)41)21(30)24(51-25(44)15-9-7-6-8-10-15)32(29(18,3)4)23(19(13)42)52-28(47)54-32/h6-10,16-17,19-21,23-24,42H,11-12H2,1-5H3/t16-,17?,19+,20+,21-,23-,24-,30+,31-,32+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate has a molecular weight of 877.33 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,9S,10S,12R,15R,16S)-4-acetyloxy-15-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is sourced from PubChem (CID 11400294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).