[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C40H41Cl3O12 — CID 59112264

IUPAC[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12COC1C[C@H](OC(=O)OC(Cl)(Cl)Cl)[C@@]1(C)C(=O)[C@H](C)C3=C[C@@H](OC(=O)/C=C/c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChIInChI=1S/C40H41Cl3O12/c1-22-27-18-26(51-30(45)17-16-24-12-8-6-9-13-24)20-39(49,36(27,3)4)33(53-34(47)25-14-10-7-11-15-25)31-37(5,32(22)46)28(52-35(48)55-40(41,42)43)19-29-38(31,21-50-29)54-23(2)44/h6-18,22,26,28-29,31,33,49H,19-21H2,1-5H3/b17-16+/t22-,26-,28+,29?,31+,33+,37-,38+,39-/m1/s1
InChIKeyBONZZHOFDUMGCZ-KNKYPTKESA-N
MW820.12 g/mol
LogP6.72
Rot. Bonds7

About [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59112264) has the molecular formula C40H41Cl3O12 and a molecular weight of 820.12 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID59112264
Molecular FormulaC40H41Cl3O12
Molecular Weight820.12 g/mol
Exact Mass818.17
IUPAC Name[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12COC1C[C@H](OC(=O)OC(Cl)(Cl)Cl)[C@@]1(C)C(=O)[C@H](C)C3=C[C@@H](OC(=O)/C=C/c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChIInChI=1S/C40H41Cl3O12/c1-22-27-18-26(51-30(45)17-16-24-12-8-6-9-13-24)20-39(49,36(27,3)4)33(53-34(47)25-14-10-7-11-15-25)31-37(5,32(22)46)28(52-35(48)55-40(41,42)43)19-29-38(31,21-50-29)54-23(2)44/h6-18,22,26,28-29,31,33,49H,19-21H2,1-5H3/b17-16+/t22-,26-,28+,29?,31+,33+,37-,38+,39-/m1/s1
InChIKeyBONZZHOFDUMGCZ-KNKYPTKESA-N
XLogP6.72
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.12
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-[4-(dimethylamino)benzoyl]phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11963984
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12,15-triacetyloxy-9-[(E)-3-[4-(4-ethoxybenzoyl)phenyl]prop-2-enoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11263077
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,9,15-trihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118069122
[(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
[(1S,2S,4S,7R,9S,10S,12E,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123388004
[3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate
CID 20614438
[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(phenylmethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122695664
[(1S,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1,15-dihydroxy-9,10,12,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58666206
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;actinium
CID 59060242
[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,15,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 70958803
[(1S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-phenylmethoxycarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 157374712
[(4S,10S)-4,12-diacetyloxy-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(4S,10S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2,2,2-trichloroethyl carbonochloridate
CID 162042046

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59112264) is [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-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,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12COC1C[C@H](OC(=O)OC(Cl)(Cl)Cl)[C@@]1(C)C(=O)[C@H](C)C3=C[C@@H](OC(=O)/C=C/c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is BONZZHOFDUMGCZ-KNKYPTKESA-N. The full InChI is InChI=1S/C40H41Cl3O12/c1-22-27-18-26(51-30(45)17-16-24-12-8-6-9-13-24)20-39(49,36(27,3)4)33(53-34(47)25-14-10-7-11-15-25)31-37(5,32(22)46)28(52-35(48)55-40(41,42)43)19-29-38(31,21-50-29)54-23(2)44/h6-18,22,26,28-29,31,33,49H,19-21H2,1-5H3/b17-16+/t22-,26-,28+,29?,31+,33+,37-,38+,39-/m1/s1.
What are the key properties of [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 820.12 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-10,12,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-9-(trichloromethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59112264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).