[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C39H56N2O11 — CID 57392957

IUPAC[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)O[C@@H]1[C@H](OC/C2=C/[C@@H]3[C@@H](C(C)C)CC=C(C)[C@@H]3C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]2(OCC(C)(C)CO)O3)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C39H56N2O11/c1-23(2)28-11-9-24(3)29-16-32(51-33(45)12-10-27-17-41(8)22-40-27)38(7)13-14-39(52-38,49-21-37(5,6)20-42)26(15-30(28)29)18-47-36-35(50-25(4)43)34(46)31(44)19-48-36/h9-10,12-15,17,22-23,28-32,34-36,42,44,46H,11,16,18-21H2,1-8H3/b12-10+,26-15-/t28-,29+,30-,31-,32+,34-,35+,36-,38+,39-/m1/s1
InChIKeyQDIHVYNYWHNLAO-LUCLAKNASA-N
MW728.88 g/mol
LogP3.63
Rot. Bonds12

About [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 57392957) has the molecular formula C39H56N2O11 and a molecular weight of 728.88 g/mol. Its IUPAC name is [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID57392957
Molecular FormulaC39H56N2O11
Molecular Weight728.88 g/mol
Exact Mass728.39
IUPAC Name[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCC(=O)O[C@@H]1[C@H](OC/C2=C/[C@@H]3[C@@H](C(C)C)CC=C(C)[C@@H]3C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]2(OCC(C)(C)CO)O3)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C39H56N2O11/c1-23(2)28-11-9-24(3)29-16-32(51-33(45)12-10-27-17-41(8)22-40-27)38(7)13-14-39(52-38,49-21-37(5,6)20-42)26(15-30(28)29)18-47-36-35(50-25(4)43)34(46)31(44)19-48-36/h9-10,12-15,17,22-23,28-32,34-36,42,44,46H,11,16,18-21H2,1-8H3/b12-10+,26-15-/t28-,29+,30-,31-,32+,34-,35+,36-,38+,39-/m1/s1
InChIKeyQDIHVYNYWHNLAO-LUCLAKNASA-N
XLogP3.63
TPSA168.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-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,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 57392957) is [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CC(=O)O[C@@H]1[C@H](OC/C2=C/[C@@H]3[C@@H](C(C)C)CC=C(C)[C@@H]3C[C@H](OC(=O)/C=C/c3cn(C)cn3)[C@]3(C)C=C[C@@]2(OCC(C)(C)CO)O3)OC[C@@H](O)[C@H]1O.
What is the InChIKey of [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is QDIHVYNYWHNLAO-LUCLAKNASA-N. The full InChI is InChI=1S/C39H56N2O11/c1-23(2)28-11-9-24(3)29-16-32(51-33(45)12-10-27-17-41(8)22-40-27)38(7)13-14-39(52-38,49-21-37(5,6)20-42)26(15-30(28)29)18-47-36-35(50-25(4)43)34(46)31(44)19-48-36/h9-10,12-15,17,22-23,28-32,34-36,42,44,46H,11,16,18-21H2,1-8H3/b12-10+,26-15-/t28-,29+,30-,31-,32+,34-,35+,36-,38+,39-/m1/s1.
What are the key properties of [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 728.88 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-12-(3-hydroxy-2,2-dimethylpropoxy)-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-5,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 57392957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).