(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

C39H44N6O6 — CID 135095372

IUPAC(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
SMILESCCCc1ccc(C(=O)N2CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C39H44N6O6/c1-3-9-25-14-16-27(17-15-25)38(50)44-22-33(26-10-5-4-6-11-26)43-36(48)24(2)41-37(49)34-19-29(46)21-45(34)39(51)32(42-35(47)23-44)18-28-20-40-31-13-8-7-12-30(28)31/h4-8,10-17,20,24,29,32-34,40,46H,3,9,18-19,21-23H2,1-2H3,(H,41,49)(H,42,47)(H,43,48)/t24-,29+,32+,33-,34-/m0/s1
InChIKeyOBMCXYADNHNTCN-LMWOMLOISA-N
MW692.82 g/mol
LogP2.63
Rot. Bonds6

About (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

(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 (PubChem CID 135095372) has the molecular formula C39H44N6O6 and a molecular weight of 692.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135095372
Molecular FormulaC39H44N6O6
Molecular Weight692.82 g/mol
Exact Mass692.33
IUPAC Name(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
SMILESCCCc1ccc(C(=O)N2CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C39H44N6O6/c1-3-9-25-14-16-27(17-15-25)38(50)44-22-33(26-10-5-4-6-11-26)43-36(48)24(2)41-37(49)34-19-29(46)21-45(34)39(51)32(42-35(47)23-44)18-28-20-40-31-13-8-7-12-30(28)31/h4-8,10-17,20,24,29,32-34,40,46H,3,9,18-19,21-23H2,1-2H3,(H,41,49)(H,42,47)(H,43,48)/t24-,29+,32+,33-,34-/m0/s1
InChIKeyOBMCXYADNHNTCN-LMWOMLOISA-N
XLogP2.63
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.82
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(1H-pyrrole-3-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131915405
(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-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
(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
CID 175738863
(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
CID 131893834
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 157079978
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
(3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
CID 167054681
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131894361
N-[(3R,6S,9R,12S,19S,21R)-21-hydroxy-6-(1H-indol-3-ylmethyl)-9-methyl-3-(2-methylpropyl)-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]pyridine-4-carboxamide
CID 135093549

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 135095372) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1ccc(C(=O)N2CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of (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?
The InChIKey is OBMCXYADNHNTCN-LMWOMLOISA-N. The full InChI is InChI=1S/C39H44N6O6/c1-3-9-25-14-16-27(17-15-25)38(50)44-22-33(26-10-5-4-6-11-26)43-36(48)24(2)41-37(49)34-19-29(46)21-45(34)39(51)32(42-35(47)23-44)18-28-20-40-31-13-8-7-12-30(28)31/h4-8,10-17,20,24,29,32-34,40,46H,3,9,18-19,21-23H2,1-2H3,(H,41,49)(H,42,47)(H,43,48)/t24-,29+,32+,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 692.82 g/mol, XLogP of 2.63, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135095372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).