[(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C35H52N2O10 — CID 57403406

IUPAC[(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@@H]1[C@H](/C=C\2CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C35H52N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h9,11,14,16,19-21,25-29,31-33,39,41H,8,10,12-13,15,17-18H2,1-7H3/b11-9+,23-14-/t21-,25+,26-,27+,28+,29-,31+,32-,33+,34-,35+/m0/s1
InChIKeyNFEUWFOVNSLTGQ-DZUFEKSVSA-N
MW660.81 g/mol
LogP3.55
Rot. Bonds9

About [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 57403406) has the molecular formula C35H52N2O10 and a molecular weight of 660.81 g/mol. Its IUPAC name is [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID57403406
Molecular FormulaC35H52N2O10
Molecular Weight660.81 g/mol
Exact Mass660.36
IUPAC Name[(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@@H]1[C@H](/C=C\2CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H](C(C)C)CC[C@@H]1C
InChIInChI=1S/C35H52N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h9,11,14,16,19-21,25-29,31-33,39,41H,8,10,12-13,15,17-18H2,1-7H3/b11-9+,23-14-/t21-,25+,26-,27+,28+,29-,31+,32-,33+,34-,35+/m0/s1
InChIKeyNFEUWFOVNSLTGQ-DZUFEKSVSA-N
XLogP3.55
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 57403406) is [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CO[C@]12CC[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@@H]1[C@H](/C=C\2CO[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H](C(C)C)CC[C@@H]1C.
What is the InChIKey of [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is NFEUWFOVNSLTGQ-DZUFEKSVSA-N. The full InChI is InChI=1S/C35H52N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h9,11,14,16,19-21,25-29,31-33,39,41H,8,10,12-13,15,17-18H2,1-7H3/b11-9+,23-14-/t21-,25+,26-,27+,28+,29-,31+,32-,33+,34-,35+/m0/s1.
What are the key properties of [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 660.81 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5S,8R,9R,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadec-10-en-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 57403406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).