(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

C36H38N6O6 — CID 131947943

About (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 131947943) has the molecular formula C36H38N6O6 and a molecular weight of 650.74 g/mol. Its IUPAC name is (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

Molecular Properties

• Compound Name: (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• PubChem CID: 131947943
• Molecular Formula: C36H38N6O6
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.29
• IUPAC Name: (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
• SMILES: O=C1CN(C(=O)c2ccccc2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1
• InChI: InChI=1S/C36H38N6O6/c43-26-19-31-34(46)40-29(17-23-9-3-1-4-10-23)33(45)37-15-16-41(35(47)24-11-5-2-6-12-24)22-32(44)39-30(36(48)42(31)21-26)18-25-20-38-28-14-8-7-13-27(25)28/h1-14,20,26,29-31,38,43H,15-19,21-22H2,(H,37,45)(H,39,44)(H,40,46)/t26-,29+,30-,31+/m1/s1
• InChIKey: ZEWHSMIRVXGGGZ-ZSEZPNIJSA-N
• XLogP: 1.16
• TPSA: 163.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The IUPAC name of (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 131947943) is (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

What is the SMILES notation for (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The canonical SMILES for (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is O=C1CN(C(=O)c2ccccc2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)N1.

What is the InChIKey of (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

The InChIKey is ZEWHSMIRVXGGGZ-ZSEZPNIJSA-N. The full InChI is InChI=1S/C36H38N6O6/c43-26-19-31-34(46)40-29(17-23-9-3-1-4-10-23)33(45)37-15-16-41(35(47)24-11-5-2-6-12-24)22-32(44)39-30(36(48)42(31)21-26)18-25-20-38-28-14-8-7-13-27(25)28/h1-14,20,26,29-31,38,43H,15-19,21-22H2,(H,37,45)(H,39,44)(H,40,46)/t26-,29+,30-,31+/m1/s1.

What are the key properties of (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?

(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 650.74 g/mol, XLogP of 1.16, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 131947943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).