18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone

C46H65N7O8 — CID 163107808

IUPAC18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
SMILESCCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C46H65N7O8/c1-7-29(6)39-44(59)48-34(25-30-13-9-8-10-14-30)40(55)47-33(26-31-17-19-32(54)20-18-31)41(56)49-35(23-27(2)3)45(60)52-21-11-15-37(52)42(57)50-36(24-28(4)5)46(61)53-22-12-16-38(53)43(58)51-39/h8-10,13-14,17-20,27-29,33-39,54H,7,11-12,15-16,21-26H2,1-6H3,(H,47,55)(H,48,59)(H,49,56)(H,50,57)(H,51,58)
InChIKeyCDTHMULYPSEFAZ-UHFFFAOYSA-N
MW844.07 g/mol
LogP2.74
Rot. Bonds10

About 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone

18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone (PubChem CID 163107808) has the molecular formula C46H65N7O8 and a molecular weight of 844.07 g/mol. Its IUPAC name is 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone.

Molecular Properties

Compound Name18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
PubChem CID163107808
Molecular FormulaC46H65N7O8
Molecular Weight844.07 g/mol
Exact Mass843.49
IUPAC Name18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
SMILESCCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC1=O
InChIInChI=1S/C46H65N7O8/c1-7-29(6)39-44(59)48-34(25-30-13-9-8-10-14-30)40(55)47-33(26-31-17-19-32(54)20-18-31)41(56)49-35(23-27(2)3)45(60)52-21-11-15-37(52)42(57)50-36(24-28(4)5)46(61)53-22-12-16-38(53)43(58)51-39/h8-10,13-14,17-20,27-29,33-39,54H,7,11-12,15-16,21-26H2,1-6H3,(H,47,55)(H,48,59)(H,49,56)(H,50,57)(H,51,58)
InChIKeyCDTHMULYPSEFAZ-UHFFFAOYSA-N
XLogP2.74
TPSA206.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.07
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone with MolForge

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Related Compounds

(3S,9S,12S,15S,21S,27S,30S,33S,36R,39S)-33-benzyl-9,36-di(butan-2-yl)-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-30-propan-2-yl-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 141291160
(3S,9R,12S,15S,21S,27R,30R,33R,36S)-33-benzyl-36-[(2R)-butan-2-yl]-12-[(4-hydroxyphenyl)methyl]-27-(2-methylpropyl)-9,30-di(propan-2-yl)-1,7,10,13,19,25,28,31,34,37-decazapentacyclo[37.3.0.03,7.015,19.021,25]dotetracontane-2,8,11,14,20,26,29,32,35,38-decone
CID 102352520
(3S,9S,12S,18S,21S,27S,30S,33S,36S)-33-benzyl-9-[(2S)-butan-2-yl]-27-(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-1,7,10,16,19,25,28,31,34-nonazapentacyclo[34.3.0.03,7.012,16.021,25]nonatriacontane-2,8,11,17,20,26,29,32,35-nonone
CID 10557956
(3S,9S,12S,15S,18S,21S,24S,27R,30S)-24-benzyl-15,18-bis[(2S)-butan-2-yl]-27-[(4-hydroxyphenyl)methyl]-12,21-bis(2-methylpropyl)-9-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 10748616
(3S,6S,9S,12S,15S,18S)-3,15-dibenzyl-9-[(2S)-butan-2-yl]-6,12-bis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10240433
2-[27-benzyl-12-butan-2-yl-21-[(4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-2,5,11,14,20,23,26,29-octaoxo-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontan-24-yl]acetamide
CID 72964787
21-benzyl-24-butan-2-yl-3-(2-methylpropyl)-12-propan-2-yl-1,4,10,13,19,22,25-heptazatetracyclo[25.3.0.06,10.015,19]triacontane-2,5,11,14,20,23,26-heptone
CID 74959286
3-[(4-hydroxyphenyl)methyl]-6-(2-methylpropyl)-2,3,5,6,9,10,11,11a-octahydropyrrolo[1,2-a][1,4,7]triazonine-1,4,7-trione
CID 163114193
(3S,6S,12S,15S,21S,24S,30S,36S,39S)-21,36-dibenzyl-3-[(1R)-1-hydroxyethyl]-12-[(4-hydroxyphenyl)methyl]-30,33-bis(2-methylpropyl)-1,4,10,13,19,22,28,31,34,37-decazapentacyclo[37.3.0.06,10.015,19.024,28]dotetracontane-2,5,11,14,20,23,29,32,35,38-decone
CID 162990170
(3S,6S,9S,12S,15S,18S)-15-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetrakis(2-methylpropyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 134827180
(3S,6S,9S,12S,18S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 11239323
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614

Frequently Asked Questions

What is the IUPAC name of 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone?
The IUPAC name of 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone (CID 163107808) is 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone.
What is the SMILES notation for 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone?
The canonical SMILES for 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone is CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(Cc2ccccc2)NC1=O.
What is the InChIKey of 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone?
The InChIKey is CDTHMULYPSEFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H65N7O8/c1-7-29(6)39-44(59)48-34(25-30-13-9-8-10-14-30)40(55)47-33(26-31-17-19-32(54)20-18-31)41(56)49-35(23-27(2)3)45(60)52-21-11-15-37(52)42(57)50-36(24-28(4)5)46(61)53-22-12-16-38(53)43(58)51-39/h8-10,13-14,17-20,27-29,33-39,54H,7,11-12,15-16,21-26H2,1-6H3,(H,47,55)(H,48,59)(H,49,56)(H,50,57)(H,51,58).
What are the key properties of 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone?
18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone has a molecular weight of 844.07 g/mol, XLogP of 2.74, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-benzyl-21-butan-2-yl-15-[(4-hydroxyphenyl)methyl]-3,12-bis(2-methylpropyl)-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone is sourced from PubChem (CID 163107808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).