methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate

C23H29NO8 — CID 119057413

IUPACmethyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
SMILESCOC(=O)C(/C=C(C)/C=C(C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)=C/CO
InChIInChI=1S/C23H29NO8/c1-14(12-15(2)13-17(8-10-25)19(28)31-4)6-5-7-16(3)18(27)23-20(32-23)22(30,9-11-26)24-21(23)29/h5-8,12-13,20,25-26,30H,9-11H2,1-4H3,(H,24,29)/b6-5+,14-12+,15-13+,16-7+,17-8+/t20-,22-,23-/m0/s1
InChIKeyBQNIBQCGAUMMSM-IDRRMPRMSA-N
MW447.48 g/mol
LogP0.38
Rot. Bonds10

About methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate

methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate (PubChem CID 119057413) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
PubChem CID119057413
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Namemethyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate
SMILESCOC(=O)C(/C=C(C)/C=C(C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)=C/CO
InChIInChI=1S/C23H29NO8/c1-14(12-15(2)13-17(8-10-25)19(28)31-4)6-5-7-16(3)18(27)23-20(32-23)22(30,9-11-26)24-21(23)29/h5-8,12-13,20,25-26,30H,9-11H2,1-4H3,(H,24,29)/b6-5+,14-12+,15-13+,16-7+,17-8+/t20-,22-,23-/m0/s1
InChIKeyBQNIBQCGAUMMSM-IDRRMPRMSA-N
XLogP0.38
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-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)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate?
The IUPAC name of methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate (CID 119057413) is methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate.
What is the SMILES notation for methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate?
The canonical SMILES for methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate is COC(=O)C(/C=C(C)/C=C(C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)NC2=O)=C/CO.
What is the InChIKey of methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate?
The InChIKey is BQNIBQCGAUMMSM-IDRRMPRMSA-N. The full InChI is InChI=1S/C23H29NO8/c1-14(12-15(2)13-17(8-10-25)19(28)31-4)6-5-7-16(3)18(27)23-20(32-23)22(30,9-11-26)24-21(23)29/h5-8,12-13,20,25-26,30H,9-11H2,1-4H3,(H,24,29)/b6-5+,14-12+,15-13+,16-7+,17-8+/t20-,22-,23-/m0/s1.
What are the key properties of methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate?
methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate has a molecular weight of 447.48 g/mol, XLogP of 0.38, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E,7E,9E)-2-(2-hydroxyethylidene)-11-[(1R,4S,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate is sourced from PubChem (CID 119057413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).