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

C19H28N2O6 — CID 70318107

IUPACethyl (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
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCOCCC(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C19H28N2O6/c1-2-27-18(25)19-11-13(19)6-4-3-5-8-26-9-7-16(23)21-12-14(22)10-15(21)17(24)20-19/h4,6,13-15,22H,2-3,5,7-12H2,1H3,(H,20,24)/b6-4-/t13-,14-,15+,19-/m1/s1
InChIKeyWNSLBDLEXFGVNT-JGOUHYFISA-N
MW380.44 g/mol
LogP0.14
Rot. Bonds2

About 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

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 (PubChem CID 70318107) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID70318107
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@]12C[C@H]1/C=C\CCCOCCC(=O)N1C[C@H](O)C[C@H]1C(=O)N2
InChIInChI=1S/C19H28N2O6/c1-2-27-18(25)19-11-13(19)6-4-3-5-8-26-9-7-16(23)21-12-14(22)10-15(21)17(24)20-19/h4,6,13-15,22H,2-3,5,7-12H2,1H3,(H,20,24)/b6-4-/t13-,14-,15+,19-/m1/s1
InChIKeyWNSLBDLEXFGVNT-JGOUHYFISA-N
XLogP0.14
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,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
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
ethyl (1S,4R,6S,7Z)-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70314351
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,18R)-11,11-difluoro-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 91206204
ethyl (1S,4R,6S,7Z,14S)-14-amino-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70317955
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
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70316392
ethyl (4R,7Z,14S)-14-amino-2,15-dioxo-3,16,19-triazatricyclo[14.4.0.04,6]icos-7-ene-4-carboxylate
CID 59844510
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCOCCC(=O)N1C[C@H](O)C[C@H]1C(=O)N2.
What is the InChIKey of 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?
The InChIKey is WNSLBDLEXFGVNT-JGOUHYFISA-N. The full InChI is InChI=1S/C19H28N2O6/c1-2-27-18(25)19-11-13(19)6-4-3-5-8-26-9-7-16(23)21-12-14(22)10-15(21)17(24)20-19/h4,6,13-15,22H,2-3,5,7-12H2,1H3,(H,20,24)/b6-4-/t13-,14-,15+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 380.44 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70318107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).