(3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

C37H47N7O6 — CID 135120361

IUPAC(3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C(=O)CN2CCCCCC2)C[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C37H47N7O6/c1-24-35(48)41-31(25-11-5-4-6-12-25)21-43(34(47)23-42-15-9-2-3-10-16-42)22-33(46)40-30(17-26-19-38-29-14-8-7-13-28(26)29)37(50)44-20-27(45)18-32(44)36(49)39-24/h4-8,11-14,19,24,27,30-32,38,45H,2-3,9-10,15-18,20-23H2,1H3,(H,39,49)(H,40,46)(H,41,48)/t24-,27+,30+,31-,32-/m0/s1
InChIKeyLUJIIGFHEWOBDT-BDOKBDPLSA-N
MW685.83 g/mol
LogP1.24
Rot. Bonds5

About (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

(3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (PubChem CID 135120361) has the molecular formula C37H47N7O6 and a molecular weight of 685.83 g/mol. Its IUPAC name is (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.

Molecular Properties

Compound Name(3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
PubChem CID135120361
Molecular FormulaC37H47N7O6
Molecular Weight685.83 g/mol
Exact Mass685.36
IUPAC Name(3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C(=O)CN2CCCCCC2)C[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C37H47N7O6/c1-24-35(48)41-31(25-11-5-4-6-12-25)21-43(34(47)23-42-15-9-2-3-10-16-42)22-33(46)40-30(17-26-19-38-29-14-8-7-13-28(26)29)37(50)44-20-27(45)18-32(44)36(49)39-24/h4-8,11-14,19,24,27,30-32,38,45H,2-3,9-10,15-18,20-23H2,1H3,(H,39,49)(H,40,46)(H,41,48)/t24-,27+,30+,31-,32-/m0/s1
InChIKeyLUJIIGFHEWOBDT-BDOKBDPLSA-N
XLogP1.24
TPSA167.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.83
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone with MolForge

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Related Compounds

(3R,9R,12S,15S,17R)-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-7-(4-propylbenzoyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
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(3R,12S,15S,17R)-12-benzyl-7-(cycloheptanecarbonyl)-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131907790
(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
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(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(piperidine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131902767
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(3R)-piperidine-3-carbonyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
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(3S,6R,9S,12S,15S,18R,20R)-3,9-dibenzyl-20-hydroxy-6-(1H-indol-3-ylmethyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
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Frequently Asked Questions

What is the IUPAC name of (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The IUPAC name of (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone (CID 135120361) is (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone.
What is the SMILES notation for (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The canonical SMILES for (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is C[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN(C(=O)CN2CCCCCC2)C[C@@H](c2ccccc2)NC1=O.
What is the InChIKey of (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
The InChIKey is LUJIIGFHEWOBDT-BDOKBDPLSA-N. The full InChI is InChI=1S/C37H47N7O6/c1-24-35(48)41-31(25-11-5-4-6-12-25)21-43(34(47)23-42-15-9-2-3-10-16-42)22-33(46)40-30(17-26-19-38-29-14-8-7-13-28(26)29)37(50)44-20-27(45)18-32(44)36(49)39-24/h4-8,11-14,19,24,27,30-32,38,45H,2-3,9-10,15-18,20-23H2,1H3,(H,39,49)(H,40,46)(H,41,48)/t24-,27+,30+,31-,32-/m0/s1.
What are the key properties of (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone?
(3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone has a molecular weight of 685.83 g/mol, XLogP of 1.24, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R,12S,15S,17R)-7-[2-(azepan-1-yl)acetyl]-17-hydroxy-3-(1H-indol-3-ylmethyl)-12-methyl-9-phenyl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone is sourced from PubChem (CID 135120361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).