methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate

C23H27NO6 — CID 170990339

IUPACmethyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate
SMILESCC=C(C=C(C)C=CC=CC=CC=C(C)C(=O)[C@]12O[C@H]1[C@](C)(O)NC2=O)C(=O)OC
InChIInChI=1S/C23H27NO6/c1-6-17(19(26)29-5)14-15(2)12-10-8-7-9-11-13-16(3)18(25)23-20(30-23)22(4,28)24-21(23)27/h6-14,20,28H,1-5H3,(H,24,27)/t20-,22-,23-/m0/s1
InChIKeySSJOILUJIGILAR-PMVMPFDFSA-N
MW413.47 g/mol
LogP2.21
Rot. Bonds8

About methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate

methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate (PubChem CID 170990339) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate.

Molecular Properties

Compound Namemethyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate
PubChem CID170990339
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Namemethyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate
SMILESCC=C(C=C(C)C=CC=CC=CC=C(C)C(=O)[C@]12O[C@H]1[C@](C)(O)NC2=O)C(=O)OC
InChIInChI=1S/C23H27NO6/c1-6-17(19(26)29-5)14-15(2)12-10-8-7-9-11-13-16(3)18(25)23-20(30-23)22(4,28)24-21(23)27/h6-14,20,28H,1-5H3,(H,24,27)/t20-,22-,23-/m0/s1
InChIKeySSJOILUJIGILAR-PMVMPFDFSA-N
XLogP2.21
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate 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 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate?
The IUPAC name of methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate (CID 170990339) is methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate.
What is the SMILES notation for methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate?
The canonical SMILES for methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate is CC=C(C=C(C)C=CC=CC=CC=C(C)C(=O)[C@]12O[C@H]1[C@](C)(O)NC2=O)C(=O)OC.
What is the InChIKey of methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate?
The InChIKey is SSJOILUJIGILAR-PMVMPFDFSA-N. The full InChI is InChI=1S/C23H27NO6/c1-6-17(19(26)29-5)14-15(2)12-10-8-7-9-11-13-16(3)18(25)23-20(30-23)22(4,28)24-21(23)27/h6-14,20,28H,1-5H3,(H,24,27)/t20-,22-,23-/m0/s1.
What are the key properties of methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate?
methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate has a molecular weight of 413.47 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethylidene-13-[(1R,4S,5R)-4-hydroxy-4-methyl-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,12-dimethyl-13-oxotrideca-3,5,7,9,11-pentaenoate is sourced from PubChem (CID 170990339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).