methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate

C31H49NO7 — CID 58311054

IUPACmethyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate
SMILESCOC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H](C2C(=O)C1)C3(C)C
InChIInChI=1S/C31H49NO7/c1-20-14-12-10-8-6-7-9-11-13-15-22(29(39-21(2)33)24(34)16-17-26(36)38-5)18-25(35)28-27-23(31(27,3)4)19-32(28)30(20)37/h20,22-23,27-29H,6-19H2,1-5H3/t20-,22+,23-,27-,28?,29?/m0/s1
InChIKeyCSIZEQHDSJZFIO-GYGTZCAWSA-N
MW547.73 g/mol
LogP5.05
Rot. Bonds6

About methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate

methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate (PubChem CID 58311054) has the molecular formula C31H49NO7 and a molecular weight of 547.73 g/mol. Its IUPAC name is methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate
PubChem CID58311054
Molecular FormulaC31H49NO7
Molecular Weight547.73 g/mol
Exact Mass547.35
IUPAC Namemethyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate
SMILESCOC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H](C2C(=O)C1)C3(C)C
InChIInChI=1S/C31H49NO7/c1-20-14-12-10-8-6-7-9-11-13-15-22(29(39-21(2)33)24(34)16-17-26(36)38-5)18-25(35)28-27-23(31(27,3)4)19-32(28)30(20)37/h20,22-23,27-29H,6-19H2,1-5H3/t20-,22+,23-,27-,28?,29?/m0/s1
InChIKeyCSIZEQHDSJZFIO-GYGTZCAWSA-N
XLogP5.05
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate 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 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate?
The IUPAC name of methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate (CID 58311054) is methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate.
What is the SMILES notation for methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate?
The canonical SMILES for methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate is COC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCCC[C@H](C)C(=O)N2C[C@H]3[C@@H](C2C(=O)C1)C3(C)C.
What is the InChIKey of methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate?
The InChIKey is CSIZEQHDSJZFIO-GYGTZCAWSA-N. The full InChI is InChI=1S/C31H49NO7/c1-20-14-12-10-8-6-7-9-11-13-15-22(29(39-21(2)33)24(34)16-17-26(36)38-5)18-25(35)28-27-23(31(27,3)4)19-32(28)30(20)37/h20,22-23,27-29H,6-19H2,1-5H3/t20-,22+,23-,27-,28?,29?/m0/s1.
What are the key properties of methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate?
methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate has a molecular weight of 547.73 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]pentanoate is sourced from PubChem (CID 58311054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).