(1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane

C29H47NO9 — CID 14112319

IUPAC(1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane
SMILESCC1(C)O[C@H]2COCCOCCN(Cc3ccccc3)CCOCCOC[C@@H]3OC(C)(C)O[C@H]3COC[C@@H]2O1
InChIInChI=1S/C29H47NO9/c1-28(2)36-24-19-33-16-14-31-12-10-30(18-23-8-6-5-7-9-23)11-13-32-15-17-34-20-25-27(39-29(3,4)37-25)22-35-21-26(24)38-28/h5-9,24-27H,10-22H2,1-4H3/t24-,25-,26-,27-/m0/s1
InChIKeyQZGDEVZVZXTPBA-FWEHEUNISA-N
MW553.69 g/mol
LogP2.63
Rot. Bonds2

About (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane

(1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane (PubChem CID 14112319) has the molecular formula C29H47NO9 and a molecular weight of 553.69 g/mol. Its IUPAC name is (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane.

Molecular Properties

Compound Name(1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane
PubChem CID14112319
Molecular FormulaC29H47NO9
Molecular Weight553.69 g/mol
Exact Mass553.33
IUPAC Name(1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane
SMILESCC1(C)O[C@H]2COCCOCCN(Cc3ccccc3)CCOCCOC[C@@H]3OC(C)(C)O[C@H]3COC[C@@H]2O1
InChIInChI=1S/C29H47NO9/c1-28(2)36-24-19-33-16-14-31-12-10-30(18-23-8-6-5-7-9-23)11-13-32-15-17-34-20-25-27(39-29(3,4)37-25)22-35-21-26(24)38-28/h5-9,24-27H,10-22H2,1-4H3/t24-,25-,26-,27-/m0/s1
InChIKeyQZGDEVZVZXTPBA-FWEHEUNISA-N
XLogP2.63
TPSA86.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-3-O-(2-(bis(phenylmethyl)amino)ethyl)-
CID 3051365
19-Benzyl-1,4,7,10,13,16-hexaoxa-19-azacyclohenicosane
CID 16194463
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
CID 15114850
(4S)-3-benzyl-4-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]oxathiazolidine 2,2-dioxide
CID 11272182
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638
1-Benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499692
(3R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499693
7-Benzyl-16-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 3700431
(S)-N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 11042283
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497

Frequently Asked Questions

What is the IUPAC name of (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane?
The IUPAC name of (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane (CID 14112319) is (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane.
What is the SMILES notation for (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane?
The canonical SMILES for (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane is CC1(C)O[C@H]2COCCOCCN(Cc3ccccc3)CCOCCOC[C@@H]3OC(C)(C)O[C@H]3COC[C@@H]2O1.
What is the InChIKey of (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane?
The InChIKey is QZGDEVZVZXTPBA-FWEHEUNISA-N. The full InChI is InChI=1S/C29H47NO9/c1-28(2)36-24-19-33-16-14-31-12-10-30(18-23-8-6-5-7-9-23)11-13-32-15-17-34-20-25-27(39-29(3,4)37-25)22-35-21-26(24)38-28/h5-9,24-27H,10-22H2,1-4H3/t24-,25-,26-,27-/m0/s1.
What are the key properties of (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane?
(1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane has a molecular weight of 553.69 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9S,25S)-17-benzyl-7,7,27,27-tetramethyl-3,6,8,11,14,20,23,26,28-nonaoxa-17-azatricyclo[23.3.0.05,9]octacosane is sourced from PubChem (CID 14112319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).