(5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide

C33H41NO7 — CID 101229941

IUPAC(5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide
SMILESCCCNC(=O)c1cc2c(OC)c(c1)COC[C@H](c1ccccc1)OCCOCCO[C@@H](c1ccccc1)COC2
InChIInChI=1S/C33H41NO7/c1-3-14-34-33(35)27-19-28-21-38-23-30(25-10-6-4-7-11-25)40-17-15-37-16-18-41-31(26-12-8-5-9-13-26)24-39-22-29(20-27)32(28)36-2/h4-13,19-20,30-31H,3,14-18,21-24H2,1-2H3,(H,34,35)/t30-,31-/m1/s1
InChIKeyAFWAAVMMAAGUJD-FIRIVFDPSA-N
MW563.69 g/mol
LogP5.41
Rot. Bonds6

About (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide

(5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide (PubChem CID 101229941) has the molecular formula C33H41NO7 and a molecular weight of 563.69 g/mol. Its IUPAC name is (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide.

Molecular Properties

Compound Name(5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide
PubChem CID101229941
Molecular FormulaC33H41NO7
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name(5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide
SMILESCCCNC(=O)c1cc2c(OC)c(c1)COC[C@H](c1ccccc1)OCCOCCO[C@@H](c1ccccc1)COC2
InChIInChI=1S/C33H41NO7/c1-3-14-34-33(35)27-19-28-21-38-23-30(25-10-6-4-7-11-25)40-17-15-37-16-18-41-31(26-12-8-5-9-13-26)24-39-22-29(20-27)32(28)36-2/h4-13,19-20,30-31H,3,14-18,21-24H2,1-2H3,(H,34,35)/t30-,31-/m1/s1
InChIKeyAFWAAVMMAAGUJD-FIRIVFDPSA-N
XLogP5.41
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide?
The IUPAC name of (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide (CID 101229941) is (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide.
What is the SMILES notation for (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide?
The canonical SMILES for (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide is CCCNC(=O)c1cc2c(OC)c(c1)COC[C@H](c1ccccc1)OCCOCCO[C@@H](c1ccccc1)COC2.
What is the InChIKey of (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide?
The InChIKey is AFWAAVMMAAGUJD-FIRIVFDPSA-N. The full InChI is InChI=1S/C33H41NO7/c1-3-14-34-33(35)27-19-28-21-38-23-30(25-10-6-4-7-11-25)40-17-15-37-16-18-41-31(26-12-8-5-9-13-26)24-39-22-29(20-27)32(28)36-2/h4-13,19-20,30-31H,3,14-18,21-24H2,1-2H3,(H,34,35)/t30-,31-/m1/s1.
What are the key properties of (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide?
(5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide has a molecular weight of 563.69 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13S)-21-methoxy-5,13-diphenyl-N-propyl-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-19-carboxamide is sourced from PubChem (CID 101229941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).