[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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

C36H48N2O11 — CID 10996042

About [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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 10996042) has the molecular formula C36H48N2O11 and a molecular weight of 684.78 g/mol. Its IUPAC name is [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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: 10996042
• Molecular Formula: C36H48N2O11
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.33
• IUPAC Name: [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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
• SMILES: 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(O)O3)OC[C@@H](OC(C)=O)[C@H]1O
• InChI: InChI=1S/C36H48N2O11/c1-20(2)26-10-8-21(3)27-15-30(48-31(41)11-9-25-16-38(7)19-37-25)35(6)12-13-36(43,49-35)24(14-28(26)27)17-44-34-33(47-23(5)40)32(42)29(18-45-34)46-22(4)39/h8-9,11-14,16,19-20,26-30,32-34,42-43H,10,15,17-18H2,1-7H3/b11-9+,24-14-/t26-,27+,28-,29-,30+,32-,33+,34-,35+,36-/m1/s1
• InChIKey: HNKWFVHGKPZRLM-GJELWXEWSA-N
• XLogP: 3.16
• TPSA: 164.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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 10996042) is [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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(O)O3)OC[C@@H](OC(C)=O)[C@H]1O.

What is the InChIKey of [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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 HNKWFVHGKPZRLM-GJELWXEWSA-N. The full InChI is InChI=1S/C36H48N2O11/c1-20(2)26-10-8-21(3)27-15-30(48-31(41)11-9-25-16-38(7)19-37-25)35(6)12-13-36(43,49-35)24(14-28(26)27)17-44-34-33(47-23(5)40)32(42)29(18-45-34)46-22(4)39/h8-9,11-14,16,19-20,26-30,32-34,42-43H,10,15,17-18H2,1-7H3/b11-9+,24-14-/t26-,27+,28-,29-,30+,32-,33+,34-,35+,36-/m1/s1.

What are the key properties of [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(2R,3S,4R,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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 684.78 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 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)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxymethyl]-12-hydroxy-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 10996042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).