methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate

C22H27NO7 — CID 166633924

IUPACmethyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
SMILESC/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@@]1(O)C(=O)N[C@]2(O)CCO[C@H]12)C(=O)OC
InChIInChI=1S/C22H27NO7/c1-5-16(18(25)29-4)13-14(2)9-7-6-8-10-15(3)17(24)22(28)19-21(27,11-12-30-19)23-20(22)26/h5-10,13,19,27-28H,11-12H2,1-4H3,(H,23,26)/b8-6+,9-7+,14-13+,15-10+,16-5+/t19-,21-,22-/m0/s1
InChIKeyMBJTYEBYCAYFDP-OCKBFZBYSA-N
MW417.46 g/mol
LogP1.02
Rot. Bonds7

About methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate

methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate (PubChem CID 166633924) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
PubChem CID166633924
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Namemethyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate
SMILESC/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@@]1(O)C(=O)N[C@]2(O)CCO[C@H]12)C(=O)OC
InChIInChI=1S/C22H27NO7/c1-5-16(18(25)29-4)13-14(2)9-7-6-8-10-15(3)17(24)22(28)19-21(27,11-12-30-19)23-20(22)26/h5-10,13,19,27-28H,11-12H2,1-4H3,(H,23,26)/b8-6+,9-7+,14-13+,15-10+,16-5+/t19-,21-,22-/m0/s1
InChIKeyMBJTYEBYCAYFDP-OCKBFZBYSA-N
XLogP1.02
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate?
The IUPAC name of methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate (CID 166633924) is methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate.
What is the SMILES notation for methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate?
The canonical SMILES for methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate is C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@@]1(O)C(=O)N[C@]2(O)CCO[C@H]12)C(=O)OC.
What is the InChIKey of methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate?
The InChIKey is MBJTYEBYCAYFDP-OCKBFZBYSA-N. The full InChI is InChI=1S/C22H27NO7/c1-5-16(18(25)29-4)13-14(2)9-7-6-8-10-15(3)17(24)22(28)19-21(27,11-12-30-19)23-20(22)26/h5-10,13,19,27-28H,11-12H2,1-4H3,(H,23,26)/b8-6+,9-7+,14-13+,15-10+,16-5+/t19-,21-,22-/m0/s1.
What are the key properties of methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate?
methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate has a molecular weight of 417.46 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E,7E,9E)-11-[(3aS,6R,6aR)-3a,6-dihydroxy-5-oxo-2,3,4,6a-tetrahydrofuro[3,2-b]pyrrol-6-yl]-2-ethylidene-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate is sourced from PubChem (CID 166633924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).