(6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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

C34H40N4O5 — CID 11994680

IUPAC(6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C34H40N4O5/c1-23(2)31-34(42)37-29(22-24-9-4-3-5-10-24)32(40)36-18-8-12-26-11-6-7-13-30(26)43-20-19-35-28(33(41)38-31)21-25-14-16-27(39)17-15-25/h3-17,23,28-29,31,35,39H,18-22H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/b12-8+/t28-,29+,31-/m1/s1
InChIKeyJAVMKYBLYODMLB-WCWPRPRFSA-N
MW584.72 g/mol
LogP2.98
Rot. Bonds5

About (6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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 11994680) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is (6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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 CID11994680
Molecular FormulaC34H40N4O5
Molecular Weight584.72 g/mol
Exact Mass584.30
IUPAC Name(6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C34H40N4O5/c1-23(2)31-34(42)37-29(22-24-9-4-3-5-10-24)32(40)36-18-8-12-26-11-6-7-13-30(26)43-20-19-35-28(33(41)38-31)21-25-14-16-27(39)17-15-25/h3-17,23,28-29,31,35,39H,18-22H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/b12-8+/t28-,29+,31-/m1/s1
InChIKeyJAVMKYBLYODMLB-WCWPRPRFSA-N
XLogP2.98
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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 11994680) is (6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc2ccccc2/C=C/CNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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 JAVMKYBLYODMLB-WCWPRPRFSA-N. The full InChI is InChI=1S/C34H40N4O5/c1-23(2)31-34(42)37-29(22-24-9-4-3-5-10-24)32(40)36-18-8-12-26-11-6-7-13-30(26)43-20-19-35-28(33(41)38-31)21-25-14-16-27(39)17-15-25/h3-17,23,28-29,31,35,39H,18-22H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)/b12-8+/t28-,29+,31-/m1/s1.
What are the key properties of (6R,9R,12S,16E)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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 584.72 g/mol, XLogP of 2.98, 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)-12-benzyl-6-[(4-hydroxyphenyl)methyl]-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 11994680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).