methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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

C23H29NO7 — CID 177444322

IUPACmethyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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
SMILESC/C=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(=O)OC
InChIInChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7-,14-12+,15-13+,16-9-,17-6+/t20-,22-,23+/m1/s1
InChIKeyFZFYFSUIOSWLHW-NQPHOGLTSA-N
MW431.49 g/mol
LogP1.41
Rot. Bonds9

About methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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 177444322) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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 CID177444322
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Namemethyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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
SMILESC/C=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(=O)OC
InChIInChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7-,14-12+,15-13+,16-9-,17-6+/t20-,22-,23+/m1/s1
InChIKeyFZFYFSUIOSWLHW-NQPHOGLTSA-N
XLogP1.41
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 51.41
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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 177444322) is methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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 C/C=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(=O)OC.
What is the InChIKey of methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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 FZFYFSUIOSWLHW-NQPHOGLTSA-N. The full InChI is InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7-,14-12+,15-13+,16-9-,17-6+/t20-,22-,23+/m1/s1.
What are the key properties of methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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 431.49 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E,7Z,9Z)-2-ethylidene-11-[(1R,4R,5S)-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 177444322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).