(2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

C26H37N3O6 — CID 59223122

IUPAC(2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](CC)C(=O)N[C@H](Cc2ccccc2)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H37N3O6/c1-4-6-8-13-19-15-23(31)27-17(3)25(33)28-20(5-2)26(34)29-21(22(30)16-24(32)35-19)14-18-11-9-7-10-12-18/h7-13,17,19-22,30H,4-6,14-16H2,1-3H3,(H,27,31)(H,28,33)(H,29,34)/b13-8+/t17-,19-,20-,21-,22+/m1/s1
InChIKeyDBXMXQZODBTILT-GHYMQXDXSA-N
MW487.60 g/mol
LogP1.54
Rot. Bonds6

About (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone

(2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (PubChem CID 59223122) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.

Molecular Properties

Compound Name(2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
PubChem CID59223122
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Name(2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone
SMILESCCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](CC)C(=O)N[C@H](Cc2ccccc2)[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H37N3O6/c1-4-6-8-13-19-15-23(31)27-17(3)25(33)28-20(5-2)26(34)29-21(22(30)16-24(32)35-19)14-18-11-9-7-10-12-18/h7-13,17,19-22,30H,4-6,14-16H2,1-3H3,(H,27,31)(H,28,33)(H,29,34)/b13-8+/t17-,19-,20-,21-,22+/m1/s1
InChIKeyDBXMXQZODBTILT-GHYMQXDXSA-N
XLogP1.54
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The IUPAC name of (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone (CID 59223122) is (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone.
What is the SMILES notation for (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The canonical SMILES for (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is CCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](CC)C(=O)N[C@H](Cc2ccccc2)[C@@H](O)CC(=O)O1.
What is the InChIKey of (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
The InChIKey is DBXMXQZODBTILT-GHYMQXDXSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-4-6-8-13-19-15-23(31)27-17(3)25(33)28-20(5-2)26(34)29-21(22(30)16-24(32)35-19)14-18-11-9-7-10-12-18/h7-13,17,19-22,30H,4-6,14-16H2,1-3H3,(H,27,31)(H,28,33)(H,29,34)/b13-8+/t17-,19-,20-,21-,22+/m1/s1.
What are the key properties of (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone?
(2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone has a molecular weight of 487.60 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,9R,12R,13S)-12-benzyl-9-ethyl-13-hydroxy-6-methyl-2-[(E)-pent-1-enyl]-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone is sourced from PubChem (CID 59223122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).