methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C18H29N3O5 — CID 173468049

IUPACmethyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCN(C)OC[C@@H]1C[C@@H](O)CN1C(=O)N2
InChIInChI=1S/C18H29N3O5/c1-20-8-6-4-3-5-7-13-10-18(13,16(23)25-2)19-17(24)21-11-15(22)9-14(21)12-26-20/h5,7,13-15,22H,3-4,6,8-12H2,1-2H3,(H,19,24)/b7-5-/t13-,14-,15+,18+/m0/s1
InChIKeyOKMCELGEQJYCEZ-XJOPAKOUSA-N
MW367.45 g/mol
LogP0.67
Rot. Bonds1

About methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 173468049) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID173468049
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Namemethyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H]1/C=C\CCCCN(C)OC[C@@H]1C[C@@H](O)CN1C(=O)N2
InChIInChI=1S/C18H29N3O5/c1-20-8-6-4-3-5-7-13-10-18(13,16(23)25-2)19-17(24)21-11-15(22)9-14(21)12-26-20/h5,7,13-15,22H,3-4,6,8-12H2,1-2H3,(H,19,24)/b7-5-/t13-,14-,15+,18+/m0/s1
InChIKeyOKMCELGEQJYCEZ-XJOPAKOUSA-N
XLogP0.67
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate 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

ethyl (4R,6S,15S,17S)-17-hydroxy-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 91278592
methyl 18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68617496
ethyl (1S,4R,6S,7Z,18R)-18-hydroxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70318107
ethyl 18-hydroxy-14-[(4-methoxyphenyl)methyl]-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 66870909
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (1S,4R,6S,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789818
methyl (4R,7Z,14S)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 143018615
methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 71205270
ethyl (1R,4S,12Z,14S)-4-(hydroxymethyl)-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate
CID 71028389
ethyl (1S,4R,6S,7Z,18R)-15,18-dihydroxy-2-oxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 146788595
ethyl (1S,4R,6S,7Z,14S)-14-(methylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 145096157
(1S,4R,6S,14R,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 86573888

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 173468049) is methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@@]12C[C@@H]1/C=C\CCCCN(C)OC[C@@H]1C[C@@H](O)CN1C(=O)N2.
What is the InChIKey of methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is OKMCELGEQJYCEZ-XJOPAKOUSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-20-8-6-4-3-5-7-13-10-18(13,16(23)25-2)19-17(24)21-11-15(22)9-14(21)12-26-20/h5,7,13-15,22H,3-4,6,8-12H2,1-2H3,(H,19,24)/b7-5-/t13-,14-,15+,18+/m0/s1.
What are the key properties of methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6R,7Z,16S,18R)-18-hydroxy-13-methyl-2-oxo-14-oxa-1,3,13-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 173468049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).