[(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C35H48N2O11 — CID 57396455

About [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 57396455) has the molecular formula C35H48N2O11 and a molecular weight of 672.77 g/mol. Its IUPAC name is [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
• PubChem CID: 57396455
• Molecular Formula: C35H48N2O11
• Molecular Weight: 672.77 g/mol
• Exact Mass: 672.33
• IUPAC Name: [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
• SMILES: CO[C@]12C=C[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)C=C[C@@]1(C)O
• InChI: InChI=1S/C35H48N2O11/c1-20(2)24-10-11-33(4,42)26-15-28(47-29(40)9-8-23-16-37(6)19-36-23)34(5)12-13-35(43-7,48-34)22(14-25(24)26)17-44-32-31(46-21(3)38)30(41)27(39)18-45-32/h8-14,16,19-20,24-28,30-32,39,41-42H,15,17-18H2,1-7H3/b9-8+,22-14-/t24-,25-,26-,27-,28+,30-,31+,32-,33-,34+,35-/m1/s1
• InChIKey: KGOMYXIKIJGWKS-DKNGGRFKSA-N
• XLogP: 2.21
• TPSA: 168.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.77
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?

The IUPAC name of [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 57396455) is [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

What is the SMILES notation for [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?

The canonical SMILES for [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is CO[C@]12C=C[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)C=C[C@@]1(C)O.

What is the InChIKey of [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?

The InChIKey is KGOMYXIKIJGWKS-DKNGGRFKSA-N. The full InChI is InChI=1S/C35H48N2O11/c1-20(2)24-10-11-33(4,42)26-15-28(47-29(40)9-8-23-16-37(6)19-36-23)34(5)12-13-35(43-7,48-34)22(14-25(24)26)17-44-32-31(46-21(3)38)30(41)27(39)18-45-32/h8-14,16,19-20,24-28,30-32,39,41-42H,15,17-18H2,1-7H3/b9-8+,22-14-/t24-,25-,26-,27-,28+,30-,31+,32-,33-,34+,35-/m1/s1.

What are the key properties of [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?

[(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 672.77 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,5R,8S,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-5-hydroxy-12-methoxy-1,5-dimethyl-8-propan-2-yl-15-oxatricyclo[10.2.1.04,9]pentadeca-6,10,13-trien-2-yl] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 57396455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).