methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate

C30H42N5O9PS2 — CID 71458088

About methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate

methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate (PubChem CID 71458088) has the molecular formula C30H42N5O9PS2 and a molecular weight of 711.80 g/mol. Its IUPAC name is methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate.

Molecular Properties

• Compound Name: methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate
• PubChem CID: 71458088
• Molecular Formula: C30H42N5O9PS2
• Molecular Weight: 711.80 g/mol
• Exact Mass: 711.22
• IUPAC Name: methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate
• SMILES: COC(=O)[C@H]1CSSC[C@@H](NC(C)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)P(=O)(O)CCC(=O)N2CCC[C@@H]2C(=O)N1
• InChI: InChI=1S/C30H42N5O9PS2/c1-19(36)31-21-17-46-47-18-22(30(41)44-2)32-27(38)23-10-6-13-34(23)26(37)12-15-45(42,43)25(16-20-8-4-3-5-9-20)33-28(39)24-11-7-14-35(24)29(21)40/h3-5,8-9,21-25H,6-7,10-18H2,1-2H3,(H,31,36)(H,32,38)(H,33,39)(H,42,43)/t21-,22-,23-,24-,25-/m1/s1
• InChIKey: QHITXSQLMRRZHM-FXEFVXDJSA-N
• XLogP: 0.87
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.80
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate?

The IUPAC name of methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate (CID 71458088) is methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate.

What is the SMILES notation for methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate?

The canonical SMILES for methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate is COC(=O)[C@H]1CSSC[C@@H](NC(C)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)P(=O)(O)CCC(=O)N2CCC[C@@H]2C(=O)N1.

What is the InChIKey of methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate?

The InChIKey is QHITXSQLMRRZHM-FXEFVXDJSA-N. The full InChI is InChI=1S/C30H42N5O9PS2/c1-19(36)31-21-17-46-47-18-22(30(41)44-2)32-27(38)23-10-6-13-34(23)26(37)12-15-45(42,43)25(16-20-8-4-3-5-9-20)33-28(39)24-11-7-14-35(24)29(21)40/h3-5,8-9,21-25H,6-7,10-18H2,1-2H3,(H,31,36)(H,32,38)(H,33,39)(H,42,43)/t21-,22-,23-,24-,25-/m1/s1.

What are the key properties of methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate?

methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate has a molecular weight of 711.80 g/mol, XLogP of 0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R,9R,15S,20S,23R)-15-acetamido-6-benzyl-5-hydroxy-2,5,8,14,22-pentaoxo-17,18-dithia-1,7,13,21-tetraza-5λ5-phosphatricyclo[21.3.0.09,13]hexacosane-20-carboxylate is sourced from PubChem (CID 71458088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).