[(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate

C31H44N2O9 — CID 57328841

IUPAC[(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate
SMILESCCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2
InChIInChI=1S/C31H44N2O9/c1-5-9-23-16-24(37-3)14-21(2)15-25-17-26(18-27(40-25)19-30(35)41-23)42-29(34)12-7-6-10-22-20-39-28(33-22)11-8-13-32-31(36)38-4/h7-8,11-12,15,20,23-27H,5-6,9-10,13-14,16-19H2,1-4H3,(H,32,36)/b11-8-,12-7-,21-15-/t23-,24-,25+,26+,27+/m0/s1
InChIKeyRYDLATZAWFOWDC-GMHXCBBGSA-N
MW588.70 g/mol
LogP4.85
Rot. Bonds11

About [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate

[(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate (PubChem CID 57328841) has the molecular formula C31H44N2O9 and a molecular weight of 588.70 g/mol. Its IUPAC name is [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate.

Molecular Properties

Compound Name[(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate
PubChem CID57328841
Molecular FormulaC31H44N2O9
Molecular Weight588.70 g/mol
Exact Mass588.30
IUPAC Name[(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate
SMILESCCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2
InChIInChI=1S/C31H44N2O9/c1-5-9-23-16-24(37-3)14-21(2)15-25-17-26(18-27(40-25)19-30(35)41-23)42-29(34)12-7-6-10-22-20-39-28(33-22)11-8-13-32-31(36)38-4/h7-8,11-12,15,20,23-27H,5-6,9-10,13-14,16-19H2,1-4H3,(H,32,36)/b11-8-,12-7-,21-15-/t23-,24-,25+,26+,27+/m0/s1
InChIKeyRYDLATZAWFOWDC-GMHXCBBGSA-N
XLogP4.85
TPSA135.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate 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 [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate?
The IUPAC name of [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate (CID 57328841) is [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate.
What is the SMILES notation for [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate?
The canonical SMILES for [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate is CCC[C@H]1C[C@@H](OC)C/C(C)=C\[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2.
What is the InChIKey of [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate?
The InChIKey is RYDLATZAWFOWDC-GMHXCBBGSA-N. The full InChI is InChI=1S/C31H44N2O9/c1-5-9-23-16-24(37-3)14-21(2)15-25-17-26(18-27(40-25)19-30(35)41-23)42-29(34)12-7-6-10-22-20-39-28(33-22)11-8-13-32-31(36)38-4/h7-8,11-12,15,20,23-27H,5-6,9-10,13-14,16-19H2,1-4H3,(H,32,36)/b11-8-,12-7-,21-15-/t23-,24-,25+,26+,27+/m0/s1.
What are the key properties of [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate?
[(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate has a molecular weight of 588.70 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7S,9Z,11S,13S)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate is sourced from PubChem (CID 57328841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).