(4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C44H45N5O8S — CID 70884670

IUPAC(4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC2CC=CS2)N1
InChIInChI=1S/C44H45N5O8S/c50-38-26-39(51)46-36(25-33-12-7-21-58-33)42(54)48-35(23-28-13-17-31(18-14-28)30-10-5-2-6-11-30)40(52)47-34(22-27-8-3-1-4-9-27)41(53)49-37(44(56)57)24-29-15-19-32(20-16-29)45-43(38)55/h1-11,13-21,33-38,50H,12,22-26H2,(H,45,55)(H,46,51)(H,47,52)(H,48,54)(H,49,53)(H,56,57)/t33?,34-,35-,36+,37+,38-/m1/s1
InChIKeyVTRUJFIEYBFYFB-DGKQEXEFSA-N
MW803.94 g/mol
LogP3.52
Rot. Bonds8

About (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884670) has the molecular formula C44H45N5O8S and a molecular weight of 803.94 g/mol. Its IUPAC name is (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884670
Molecular FormulaC44H45N5O8S
Molecular Weight803.94 g/mol
Exact Mass803.30
IUPAC Name(4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC2CC=CS2)N1
InChIInChI=1S/C44H45N5O8S/c50-38-26-39(51)46-36(25-33-12-7-21-58-33)42(54)48-35(23-28-13-17-31(18-14-28)30-10-5-2-6-11-30)40(52)47-34(22-27-8-3-1-4-9-27)41(53)49-37(44(56)57)24-29-15-19-32(20-16-29)45-43(38)55/h1-11,13-21,33-38,50H,12,22-26H2,(H,45,55)(H,46,51)(H,47,52)(H,48,54)(H,49,53)(H,56,57)/t33?,34-,35-,36+,37+,38-/m1/s1
InChIKeyVTRUJFIEYBFYFB-DGKQEXEFSA-N
XLogP3.52
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.94
LogP ≤ 53.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884670) is (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C1C[C@@H](O)C(=O)Nc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CC2CC=CS2)N1.
What is the InChIKey of (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is VTRUJFIEYBFYFB-DGKQEXEFSA-N. The full InChI is InChI=1S/C44H45N5O8S/c50-38-26-39(51)46-36(25-33-12-7-21-58-33)42(54)48-35(23-28-13-17-31(18-14-28)30-10-5-2-6-11-30)40(52)47-34(22-27-8-3-1-4-9-27)41(53)49-37(44(56)57)24-29-15-19-32(20-16-29)45-43(38)55/h1-11,13-21,33-38,50H,12,22-26H2,(H,45,55)(H,46,51)(H,47,52)(H,48,54)(H,49,53)(H,56,57)/t33?,34-,35-,36+,37+,38-/m1/s1.
What are the key properties of (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 803.94 g/mol, XLogP of 3.52, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S,11R,14R,17S)-14-benzyl-8-(2,3-dihydrothiophen-2-ylmethyl)-4-hydroxy-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).