methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate

C26H34N2O5 — CID 57320121

IUPACmethyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate
SMILESCN[C@@H]1C[C@@]23Oc4c(cc(C(=O)OC)c5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)C1=O
InChIInChI=1S/C26H34N2O5/c1-13-7-8-18-24(2,3)21(29)17(27-5)11-26(18)25(13,4)10-14-9-15(23(31)32-6)19-16(20(14)33-26)12-28-22(19)30/h9,13,17-18,27H,7-8,10-12H2,1-6H3,(H,28,30)/t13-,17+,18-,25+,26-/m0/s1
InChIKeyVENVZWBSMFORNW-RZSGKNJLSA-N
MW454.57 g/mol
LogP3.03
Rot. Bonds2

About methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate

methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate (PubChem CID 57320121) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate
PubChem CID57320121
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Namemethyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate
SMILESCN[C@@H]1C[C@@]23Oc4c(cc(C(=O)OC)c5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)C1=O
InChIInChI=1S/C26H34N2O5/c1-13-7-8-18-24(2,3)21(29)17(27-5)11-26(18)25(13,4)10-14-9-15(23(31)32-6)19-16(20(14)33-26)12-28-22(19)30/h9,13,17-18,27H,7-8,10-12H2,1-6H3,(H,28,30)/t13-,17+,18-,25+,26-/m0/s1
InChIKeyVENVZWBSMFORNW-RZSGKNJLSA-N
XLogP3.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate?
The IUPAC name of methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate (CID 57320121) is methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate.
What is the SMILES notation for methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate?
The canonical SMILES for methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate is CN[C@@H]1C[C@@]23Oc4c(cc(C(=O)OC)c5c4CNC5=O)C[C@]2(C)[C@@H](C)CC[C@H]3C(C)(C)C1=O.
What is the InChIKey of methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate?
The InChIKey is VENVZWBSMFORNW-RZSGKNJLSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-13-7-8-18-24(2,3)21(29)17(27-5)11-26(18)25(13,4)10-14-9-15(23(31)32-6)19-16(20(14)33-26)12-28-22(19)30/h9,13,17-18,27H,7-8,10-12H2,1-6H3,(H,28,30)/t13-,17+,18-,25+,26-/m0/s1.
What are the key properties of methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate?
methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,13R,14S,17S,20R)-13,14,18,18-tetramethyl-20-(methylamino)-7,19-dioxo-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-triene-9-carboxylate is sourced from PubChem (CID 57320121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).