(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

C44H60N6O7 — CID 73353301

IUPAC(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCCOc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H]3CCCCN3C(=O)[C@H]3CCCCN3C(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIInChI=1S/C44H60N6O7/c1-5-29(3)38-44(56)50-25-13-11-18-36(50)42(54)49-24-12-10-17-35(49)41(53)47(4)37(28-30-15-8-7-9-16-30)43(55)48-26-14-19-34(48)40(52)45-33(39(51)46-38)27-31-20-22-32(23-21-31)57-6-2/h7-9,15-16,20-23,29,33-38H,5-6,10-14,17-19,24-28H2,1-4H3,(H,45,52)(H,46,51)/t29-,33+,34-,35-,36+,37+,38-/m0/s1
InChIKeyRHGYTOYYWKFYJE-DCEHPZEXSA-N
MW785.00 g/mol
LogP3.48
Rot. Bonds8

About (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (PubChem CID 73353301) has the molecular formula C44H60N6O7 and a molecular weight of 785.00 g/mol. Its IUPAC name is (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.

Molecular Properties

Compound Name(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
PubChem CID73353301
Molecular FormulaC44H60N6O7
Molecular Weight785.00 g/mol
Exact Mass784.45
IUPAC Name(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCCOc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H]3CCCCN3C(=O)[C@H]3CCCCN3C(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIInChI=1S/C44H60N6O7/c1-5-29(3)38-44(56)50-25-13-11-18-36(50)42(54)49-24-12-10-17-35(49)41(53)47(4)37(28-30-15-8-7-9-16-30)43(55)48-26-14-19-34(48)40(52)45-33(39(51)46-38)27-31-20-22-32(23-21-31)57-6-2/h7-9,15-16,20-23,29,33-38H,5-6,10-14,17-19,24-28H2,1-4H3,(H,45,52)(H,46,51)/t29-,33+,34-,35-,36+,37+,38-/m0/s1
InChIKeyRHGYTOYYWKFYJE-DCEHPZEXSA-N
XLogP3.48
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.00
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The IUPAC name of (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (CID 73353301) is (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.
What is the SMILES notation for (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The canonical SMILES for (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is CCOc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N(C)C(=O)[C@@H]3CCCCN3C(=O)[C@H]3CCCCN3C(=O)[C@H]([C@@H](C)CC)NC2=O)cc1.
What is the InChIKey of (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The InChIKey is RHGYTOYYWKFYJE-DCEHPZEXSA-N. The full InChI is InChI=1S/C44H60N6O7/c1-5-29(3)38-44(56)50-25-13-11-18-36(50)42(54)49-24-12-10-17-35(49)41(53)47(4)37(28-30-15-8-7-9-16-30)43(55)48-26-14-19-34(48)40(52)45-33(39(51)46-38)27-31-20-22-32(23-21-31)57-6-2/h7-9,15-16,20-23,29,33-38H,5-6,10-14,17-19,24-28H2,1-4H3,(H,45,52)(H,46,51)/t29-,33+,34-,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
(1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone has a molecular weight of 785.00 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11R,17S,20R,23S)-11-benzyl-23-[(2S)-butan-2-yl]-20-[(4-ethoxyphenyl)methyl]-10-methyl-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is sourced from PubChem (CID 73353301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).