[(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate

C35H48N2O10 — CID 163190704

About [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 163190704) has the molecular formula C35H48N2O10 and a molecular weight of 656.77 g/mol. Its IUPAC name is [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate
• PubChem CID: 163190704
• Molecular Formula: C35H48N2O10
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.33
• IUPAC Name: [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate
• SMILES: COC12C=CC(C)(O1)[C@@H](OC(=O)/C=C\c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(C)=O
• InChI: InChI=1S/C35H48N2O10/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/h8-9,11-14,16,19-20,25-29,31-33,39,41H,10,15,17-18H2,1-7H3/b11-9-,23-14?/t25-,26+,27+,28-,29+,31+,32-,33-,34?,35?/m1/s1
• InChIKey: XOPYFXBZMVTEJF-LVBBKGKESA-N
• XLogP: 3.24
• TPSA: 147.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate?

The IUPAC name of [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 163190704) is [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate.

What is the SMILES notation for [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate?

The canonical SMILES for [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate is COC12C=CC(C)(O1)[C@@H](OC(=O)/C=C\c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@@H]1C=C2CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate?

The InChIKey is XOPYFXBZMVTEJF-LVBBKGKESA-N. The full InChI is InChI=1S/C35H48N2O10/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/h8-9,11-14,16,19-20,25-29,31-33,39,41H,10,15,17-18H2,1-7H3/b11-9-,23-14?/t25-,26+,27+,28-,29+,31+,32-,33-,34?,35?/m1/s1.

What are the key properties of [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate?

[(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 656.77 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,8R,9R)-11-[[(2R,3R,4S,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]pentadeca-5,10,13-trien-2-yl] (Z)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 163190704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).