[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

C38H52N2O10 — CID 11028871

IUPAC[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C38H52N2O10/c1-22(2)27-12-10-23(3)28-17-31(47-32(42)13-11-26-18-40(8)21-39-26)37(7)14-15-38(43-9,50-37)25(16-29(27)28)19-44-35-34(46-24(4)41)33-30(20-45-35)48-36(5,6)49-33/h10-11,13-16,18,21-22,27-31,33-35H,12,17,19-20H2,1-9H3/b13-11+,25-16-/t27-,28+,29-,30+,31+,33+,34-,35+,37+,38-/m1/s1
InChIKeyAAWGRWSLRDXWOH-KWNGUUHASA-N
MW696.84 g/mol
LogP5.04
Rot. Bonds9

About [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate

[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (PubChem CID 11028871) has the molecular formula C38H52N2O10 and a molecular weight of 696.84 g/mol. Its IUPAC name is [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
PubChem CID11028871
Molecular FormulaC38H52N2O10
Molecular Weight696.84 g/mol
Exact Mass696.36
IUPAC Name[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate
SMILESCO[C@]12C=C[C@](C)(O1)[C@@H](OC(=O)/C=C/c1cn(C)cn1)C[C@H]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C38H52N2O10/c1-22(2)27-12-10-23(3)28-17-31(47-32(42)13-11-26-18-40(8)21-39-26)37(7)14-15-38(43-9,50-37)25(16-29(27)28)19-44-35-34(46-24(4)41)33-30(20-45-35)48-36(5,6)49-33/h10-11,13-16,18,21-22,27-31,33-35H,12,17,19-20H2,1-9H3/b13-11+,25-16-/t27-,28+,29-,30+,31+,33+,34-,35+,37+,38-/m1/s1
InChIKeyAAWGRWSLRDXWOH-KWNGUUHASA-N
XLogP5.04
TPSA125.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 55.04
H-Bond Donors ≤ 50
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,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (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-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The IUPAC name of [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate (CID 11028871) is [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The canonical SMILES for [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (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]1C(C)=CC[C@H](C(C)C)[C@H]1/C=C\2CO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
The InChIKey is AAWGRWSLRDXWOH-KWNGUUHASA-N. The full InChI is InChI=1S/C38H52N2O10/c1-22(2)27-12-10-23(3)28-17-31(47-32(42)13-11-26-18-40(8)21-39-26)37(7)14-15-38(43-9,50-37)25(16-29(27)28)19-44-35-34(46-24(4)41)33-30(20-45-35)48-36(5,6)49-33/h10-11,13-16,18,21-22,27-31,33-35H,12,17,19-20H2,1-9H3/b13-11+,25-16-/t27-,28+,29-,30+,31+,33+,34-,35+,37+,38-/m1/s1.
What are the key properties of [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate?
[(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate has a molecular weight of 696.84 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8R,9S,10Z,12R)-11-[[(3aS,6S,7R,7aS)-7-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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] (E)-3-(1-methylimidazol-4-yl)prop-2-enoate is sourced from PubChem (CID 11028871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).