(6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

C46H62N8O8 — CID 11366437

IUPAC(6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C46H62N8O8/c1-27(2)22-33-41(57)51-35(24-30-25-47-32-17-11-10-16-31(30)32)45(61)54-21-13-19-37(54)42(58)49-34(23-29-14-8-7-9-15-29)40(56)48-26-38(55)53-20-12-18-36(53)43(59)52-39(44(60)50-33)28(3)62-46(4,5)6/h7-11,14-17,25,27-28,33-37,39,47H,12-13,18-24,26H2,1-6H3,(H,48,56)(H,49,58)(H,50,60)(H,51,57)(H,52,59)/t28-,33+,34+,35+,36+,37+,39+/m1/s1
InChIKeyFMEYJCJTRAKBSG-WBLTYRFLSA-N
MW855.05 g/mol
LogP2.25
Rot. Bonds8

About (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

(6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone (PubChem CID 11366437) has the molecular formula C46H62N8O8 and a molecular weight of 855.05 g/mol. Its IUPAC name is (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone.

Molecular Properties

Compound Name(6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
PubChem CID11366437
Molecular FormulaC46H62N8O8
Molecular Weight855.05 g/mol
Exact Mass854.47
IUPAC Name(6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
SMILESCC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C46H62N8O8/c1-27(2)22-33-41(57)51-35(24-30-25-47-32-17-11-10-16-31(30)32)45(61)54-21-13-19-37(54)42(58)49-34(23-29-14-8-7-9-15-29)40(56)48-26-38(55)53-20-12-18-36(53)43(59)52-39(44(60)50-33)28(3)62-46(4,5)6/h7-11,14-17,25,27-28,33-37,39,47H,12-13,18-24,26H2,1-6H3,(H,48,56)(H,49,58)(H,50,60)(H,51,57)(H,52,59)/t28-,33+,34+,35+,36+,37+,39+/m1/s1
InChIKeyFMEYJCJTRAKBSG-WBLTYRFLSA-N
XLogP2.25
TPSA211.14 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 52.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone with MolForge

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Related Compounds

(3S,9S,12S,15S,18R,21R)-9,15-dibenzyl-18-(1H-indol-3-ylmethyl)-12-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-2,8,11,14,17,20-hexone
CID 10509699
(3S,6S,9S,12R,15S,18S)-3,15-dibenzyl-12-(1H-indol-3-ylmethyl)-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-9-(2-phenylethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10843390
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 163053118
18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 78408128
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
CID 10724885
(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(naphthalen-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
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3,12-di(butan-2-yl)-27-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-24-propan-2-yl-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
CID 75149070
(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 11262282
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
(3S,9S,15S,21S)-3-(1H-indol-3-ylmethyl)-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 10350241
3-[21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,24-dibenzyl-15-(1H-indol-3-ylmethyl)-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?
The IUPAC name of (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone (CID 11366437) is (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone.
What is the SMILES notation for (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?
The canonical SMILES for (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone is CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)OC(C)(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?
The InChIKey is FMEYJCJTRAKBSG-WBLTYRFLSA-N. The full InChI is InChI=1S/C46H62N8O8/c1-27(2)22-33-41(57)51-35(24-30-25-47-32-17-11-10-16-31(30)32)45(61)54-21-13-19-37(54)42(58)49-34(23-29-14-8-7-9-15-29)40(56)48-26-38(55)53-20-12-18-36(53)43(59)52-39(44(60)50-33)28(3)62-46(4,5)6/h7-11,14-17,25,27-28,33-37,39,47H,12-13,18-24,26H2,1-6H3,(H,48,56)(H,49,58)(H,50,60)(H,51,57)(H,52,59)/t28-,33+,34+,35+,36+,37+,39+/m1/s1.
What are the key properties of (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone?
(6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone has a molecular weight of 855.05 g/mol, XLogP of 2.25, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,15S,18S,21S,24S)-6-benzyl-15-(1H-indol-3-ylmethyl)-21-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-18-(2-methylpropyl)-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone is sourced from PubChem (CID 11366437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).