methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate

C21H27NO6 — CID 162898040

IUPACmethyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]12O[C@H]1[C@](C)(O)NC2=O)C(=O)OC
InChIInChI=1S/C21H27NO6/c1-6-15(17(24)27-5)12-13(2)10-8-7-9-11-14(3)16(23)21-18(28-21)20(4,26)22-19(21)25/h6,8,10-12,18,26H,7,9H2,1-5H3,(H,22,25)/b10-8+,13-12+,14-11+,15-6+/t18-,20-,21-/m0/s1
InChIKeyGFRNQYUCUNYIEN-HWECNKEWSA-N
MW389.45 g/mol
LogP1.88
Rot. Bonds8

About methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate

methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate (PubChem CID 162898040) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
PubChem CID162898040
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namemethyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]12O[C@H]1[C@](C)(O)NC2=O)C(=O)OC
InChIInChI=1S/C21H27NO6/c1-6-15(17(24)27-5)12-13(2)10-8-7-9-11-14(3)16(23)21-18(28-21)20(4,26)22-19(21)25/h6,8,10-12,18,26H,7,9H2,1-5H3,(H,22,25)/b10-8+,13-12+,14-11+,15-6+/t18-,20-,21-/m0/s1
InChIKeyGFRNQYUCUNYIEN-HWECNKEWSA-N
XLogP1.88
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate?
The IUPAC name of methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate (CID 162898040) is methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate.
What is the SMILES notation for methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate?
The canonical SMILES for methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate is C/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)[C@]12O[C@H]1[C@](C)(O)NC2=O)C(=O)OC.
What is the InChIKey of methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate?
The InChIKey is GFRNQYUCUNYIEN-HWECNKEWSA-N. The full InChI is InChI=1S/C21H27NO6/c1-6-15(17(24)27-5)12-13(2)10-8-7-9-11-14(3)16(23)21-18(28-21)20(4,26)22-19(21)25/h6,8,10-12,18,26H,7,9H2,1-5H3,(H,22,25)/b10-8+,13-12+,14-11+,15-6+/t18-,20-,21-/m0/s1.
What are the key properties of methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate?
methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate has a molecular weight of 389.45 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E,9E)-2-ethylidene-11-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,9-trienoate is sourced from PubChem (CID 162898040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).