(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

C31H42N4O5 — CID 11180385

IUPAC(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIInChI=1S/C31H42N4O5/c1-20(2)18-26-29(37)33-15-7-9-23-8-5-6-10-27(23)40-17-16-32-25(19-22-11-13-24(36)14-12-22)30(38)35-28(21(3)4)31(39)34-26/h5-14,20-21,25-26,28,32,36H,15-19H2,1-4H3,(H,33,37)(H,34,39)(H,35,38)/b9-7+/t25-,26+,28-/m1/s1
InChIKeyNBIAEYWURXAHQI-OFYMXCLBSA-N
MW550.70 g/mol
LogP2.79
Rot. Bonds5

About (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (PubChem CID 11180385) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
PubChem CID11180385
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Name(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O
InChIInChI=1S/C31H42N4O5/c1-20(2)18-26-29(37)33-15-7-9-23-8-5-6-10-27(23)40-17-16-32-25(19-22-11-13-24(36)14-12-22)30(38)35-28(21(3)4)31(39)34-26/h5-14,20-21,25-26,28,32,36H,15-19H2,1-4H3,(H,33,37)(H,34,39)(H,35,38)/b9-7+/t25-,26+,28-/m1/s1
InChIKeyNBIAEYWURXAHQI-OFYMXCLBSA-N
XLogP2.79
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The IUPAC name of (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione (CID 11180385) is (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC1=O.
What is the InChIKey of (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
The InChIKey is NBIAEYWURXAHQI-OFYMXCLBSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-20(2)18-26-29(37)33-15-7-9-23-8-5-6-10-27(23)40-17-16-32-25(19-22-11-13-24(36)14-12-22)30(38)35-28(21(3)4)31(39)34-26/h5-14,20-21,25-26,28,32,36H,15-19H2,1-4H3,(H,33,37)(H,34,39)(H,35,38)/b9-7+/t25-,26+,28-/m1/s1.
What are the key properties of (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione?
(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione has a molecular weight of 550.70 g/mol, XLogP of 2.79, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione is sourced from PubChem (CID 11180385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).