[(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate

C39H50Cl4O9 — CID 59444776

IUPAC[(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate
SMILESCC[C@H](OC(=O)C(Cl)Cl)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](OC(=O)C(Cl)Cl)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2/C=C/[C@@H]1C
InChIInChI=1S/C39H50Cl4O9/c1-7-28(49-37(46)35(42)43)25(5)33-29(48-33)20-22(2)12-11-13-23(3)32-24(4)16-17-30-39(6,52-38(50-30)26-14-9-8-10-15-26)19-18-27(21-31(44)51-32)47-36(45)34(40)41/h8-17,22,24-25,27-30,32-35,38H,7,18-21H2,1-6H3/b12-11+,17-16+,23-13+/t22-,24+,25-,27-,28+,29+,30+,32-,33-,38+,39-/m1/s1
InChIKeySNDKICKEJUKELK-BQPOJDBBSA-N
MW804.63 g/mol
LogP8.92
Rot. Bonds13

About [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate

[(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate (PubChem CID 59444776) has the molecular formula C39H50Cl4O9 and a molecular weight of 804.63 g/mol. Its IUPAC name is [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate
PubChem CID59444776
Molecular FormulaC39H50Cl4O9
Molecular Weight804.63 g/mol
Exact Mass802.22
IUPAC Name[(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate
SMILESCC[C@H](OC(=O)C(Cl)Cl)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](OC(=O)C(Cl)Cl)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2/C=C/[C@@H]1C
InChIInChI=1S/C39H50Cl4O9/c1-7-28(49-37(46)35(42)43)25(5)33-29(48-33)20-22(2)12-11-13-23(3)32-24(4)16-17-30-39(6,52-38(50-30)26-14-9-8-10-15-26)19-18-27(21-31(44)51-32)47-36(45)34(40)41/h8-17,22,24-25,27-30,32-35,38H,7,18-21H2,1-6H3/b12-11+,17-16+,23-13+/t22-,24+,25-,27-,28+,29+,30+,32-,33-,38+,39-/m1/s1
InChIKeySNDKICKEJUKELK-BQPOJDBBSA-N
XLogP8.92
TPSA109.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.63
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate?
The IUPAC name of [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate (CID 59444776) is [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate.
What is the SMILES notation for [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate?
The canonical SMILES for [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate is CC[C@H](OC(=O)C(Cl)Cl)[C@@H](C)[C@H]1O[C@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](OC(=O)C(Cl)Cl)CC[C@@]2(C)O[C@@H](c3ccccc3)O[C@H]2/C=C/[C@@H]1C.
What is the InChIKey of [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate?
The InChIKey is SNDKICKEJUKELK-BQPOJDBBSA-N. The full InChI is InChI=1S/C39H50Cl4O9/c1-7-28(49-37(46)35(42)43)25(5)33-29(48-33)20-22(2)12-11-13-23(3)32-24(4)16-17-30-39(6,52-38(50-30)26-14-9-8-10-15-26)19-18-27(21-31(44)51-32)47-36(45)34(40)41/h8-17,22,24-25,27-30,32-35,38H,7,18-21H2,1-6H3/b12-11+,17-16+,23-13+/t22-,24+,25-,27-,28+,29+,30+,32-,33-,38+,39-/m1/s1.
What are the key properties of [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate?
[(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate has a molecular weight of 804.63 g/mol, XLogP of 8.92, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,4S,5S,9R,12R,14S)-5-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-(2,2-dichloroacetyl)oxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,12-dimethyl-7-oxo-14-phenyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-9-yl] 2,2-dichloroacetate is sourced from PubChem (CID 59444776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).