13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione

C36H49NO5 — CID 18728296

IUPAC13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione
SMILESCC1CCCCCCCc2cccc(c2)C(CCc2ccccc2)OC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CO1
InChIInChI=1S/C36H49NO5/c1-27-15-8-5-4-6-9-18-29-19-14-20-30(25-29)32(23-22-28-16-10-7-11-17-28)42-35(40)31-21-12-13-24-37(31)34(39)33(38)36(2,3)26-41-27/h7,10-11,14,16-17,19-20,25,27,31-32H,4-6,8-9,12-13,15,18,21-24,26H2,1-3H3
InChIKeyXDWLSYJEJCHHEN-UHFFFAOYSA-N
MW575.79 g/mol
LogP7.18
Rot. Bonds3

About 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione

13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione (PubChem CID 18728296) has the molecular formula C36H49NO5 and a molecular weight of 575.79 g/mol. Its IUPAC name is 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione.

Molecular Properties

Compound Name13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione
PubChem CID18728296
Molecular FormulaC36H49NO5
Molecular Weight575.79 g/mol
Exact Mass575.36
IUPAC Name13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione
SMILESCC1CCCCCCCc2cccc(c2)C(CCc2ccccc2)OC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CO1
InChIInChI=1S/C36H49NO5/c1-27-15-8-5-4-6-9-18-29-19-14-20-30(25-29)32(23-22-28-16-10-7-11-17-28)42-35(40)31-21-12-13-24-37(31)34(39)33(38)36(2,3)26-41-27/h7,10-11,14,16-17,19-20,25,27,31-32H,4-6,8-9,12-13,15,18,21-24,26H2,1-3H3
InChIKeyXDWLSYJEJCHHEN-UHFFFAOYSA-N
XLogP7.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione?
The IUPAC name of 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione (CID 18728296) is 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione.
What is the SMILES notation for 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione?
The canonical SMILES for 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione is CC1CCCCCCCc2cccc(c2)C(CCc2ccccc2)OC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)CO1.
What is the InChIKey of 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione?
The InChIKey is XDWLSYJEJCHHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NO5/c1-27-15-8-5-4-6-9-18-29-19-14-20-30(25-29)32(23-22-28-16-10-7-11-17-28)42-35(40)31-21-12-13-24-37(31)34(39)33(38)36(2,3)26-41-27/h7,10-11,14,16-17,19-20,25,27,31-32H,4-6,8-9,12-13,15,18,21-24,26H2,1-3H3.
What are the key properties of 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione?
13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione has a molecular weight of 575.79 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13,16-trimethyl-2-(2-phenylethyl)-3,15-dioxa-10-azatricyclo[22.3.1.05,10]octacosa-1(27),24(28),25-triene-4,11,12-trione is sourced from PubChem (CID 18728296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).