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

C19H29N3O5 — CID 91278592

IUPACethyl (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
SMILESCCOC(=O)[C@@]12C[C@H]1C=CCCCCN(C)C(=O)[C@@H]1C[C@H](O)CN1C(=O)N2
InChIInChI=1S/C19H29N3O5/c1-3-27-17(25)19-11-13(19)8-6-4-5-7-9-21(2)16(24)15-10-14(23)12-22(15)18(26)20-19/h6,8,13-15,23H,3-5,7,9-12H2,1-2H3,(H,20,26)/t13-,14+,15+,19-/m1/s1
InChIKeyZSDYWZJYAHTTEY-MMMWYMCRSA-N
MW379.46 g/mol
LogP0.65
Rot. Bonds2

About 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

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 (PubChem CID 91278592) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID91278592
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@]12C[C@H]1C=CCCCCN(C)C(=O)[C@@H]1C[C@H](O)CN1C(=O)N2
InChIInChI=1S/C19H29N3O5/c1-3-27-17(25)19-11-13(19)8-6-4-5-7-9-21(2)16(24)15-10-14(23)12-22(15)18(26)20-19/h6,8,13-15,23H,3-5,7,9-12H2,1-2H3,(H,20,26)/t13-,14+,15+,19-/m1/s1
InChIKeyZSDYWZJYAHTTEY-MMMWYMCRSA-N
XLogP0.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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 (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 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
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
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
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,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 59838982
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@]12C[C@H]1C=CCCCCN(C)C(=O)[C@@H]1C[C@H](O)CN1C(=O)N2.
What is the InChIKey of 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?
The InChIKey is ZSDYWZJYAHTTEY-MMMWYMCRSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-3-27-17(25)19-11-13(19)8-6-4-5-7-9-21(2)16(24)15-10-14(23)12-22(15)18(26)20-19/h6,8,13-15,23H,3-5,7,9-12H2,1-2H3,(H,20,26)/t13-,14+,15+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 379.46 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91278592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).