methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate

C32H51NO8 — CID 58311027

IUPACmethyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate
SMILESCOC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCCC[C@H](C)C(=O)N2CC3OC(C)(C)C[C@@H]3C2C(=O)C1
InChIInChI=1S/C32H51NO8/c1-21-14-12-10-8-6-7-9-11-13-15-23(30(40-22(2)34)25(35)16-17-28(37)39-5)18-26(36)29-24-19-32(3,4)41-27(24)20-33(29)31(21)38/h21,23-24,27,29-30H,6-20H2,1-5H3/t21-,23+,24-,27?,29?,30?/m0/s1
InChIKeyKKWQJERSLXUBTL-TZZSPJRUSA-N
MW577.76 g/mol
LogP4.96
Rot. Bonds6

About methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate

methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate (PubChem CID 58311027) has the molecular formula C32H51NO8 and a molecular weight of 577.76 g/mol. Its IUPAC name is methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate
PubChem CID58311027
Molecular FormulaC32H51NO8
Molecular Weight577.76 g/mol
Exact Mass577.36
IUPAC Namemethyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate
SMILESCOC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCCC[C@H](C)C(=O)N2CC3OC(C)(C)C[C@@H]3C2C(=O)C1
InChIInChI=1S/C32H51NO8/c1-21-14-12-10-8-6-7-9-11-13-15-23(30(40-22(2)34)25(35)16-17-28(37)39-5)18-26(36)29-24-19-32(3,4)41-27(24)20-33(29)31(21)38/h21,23-24,27,29-30H,6-20H2,1-5H3/t21-,23+,24-,27?,29?,30?/m0/s1
InChIKeyKKWQJERSLXUBTL-TZZSPJRUSA-N
XLogP4.96
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.76
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-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

Related Compounds

methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 58262850
methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate
CID 58311252
methyl 5-acetyloxy-4-oxo-5-[(3S,8E,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate
CID 58311402
methyl 5-acetyloxy-4-oxo-5-[(3S,14R,17S,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate
CID 123336372
methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricos-8-en-14-yl]pentanoate
CID 158679783

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate?
The IUPAC name of methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate (CID 58311027) is methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate.
What is the SMILES notation for methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate?
The canonical SMILES for methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate is COC(=O)CCC(=O)C(OC(C)=O)[C@@H]1CCCCCCCCCC[C@H](C)C(=O)N2CC3OC(C)(C)C[C@@H]3C2C(=O)C1.
What is the InChIKey of methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate?
The InChIKey is KKWQJERSLXUBTL-TZZSPJRUSA-N. The full InChI is InChI=1S/C32H51NO8/c1-21-14-12-10-8-6-7-9-11-13-15-23(30(40-22(2)34)25(35)16-17-28(37)39-5)18-26(36)29-24-19-32(3,4)41-27(24)20-33(29)31(21)38/h21,23-24,27,29-30H,6-20H2,1-5H3/t21-,23+,24-,27?,29?,30?/m0/s1.
What are the key properties of methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate?
methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate has a molecular weight of 577.76 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-4-oxo-5-[(3S,14R,18R)-3,20,20-trimethyl-2,16-dioxo-21-oxa-1-azatricyclo[15.6.0.018,22]tricosan-14-yl]pentanoate is sourced from PubChem (CID 58311027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).