2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium

C28H41N4O5S+ — CID 11882932

About 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium

2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium (PubChem CID 11882932) has the molecular formula C28H41N4O5S+ and a molecular weight of 545.73 g/mol. Its IUPAC name is 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium
• PubChem CID: 11882932
• Molecular Formula: C28H41N4O5S+
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.28
• IUPAC Name: 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium
• SMILES: COc1ccc(C(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)NCC[NH+](C)C)cc1
• InChI: InChI=1S/C28H40N4O5S/c1-27-11-10-22(34)28(2,16-33)21(27)15-20-24(19(27)14-23(35)29-12-13-32(3)4)30-26(38-20)31-25(36)17-6-8-18(37-5)9-7-17/h6-9,19,21-22,33-34H,10-16H2,1-5H3,(H,29,35)(H,30,31,36)/p+1/t19-,21+,22-,27+,28+/m1/s1
• InChIKey: YFXBTOQHYOIVBX-JEPPUSMKSA-O
• XLogP: 1.47
• TPSA: 125.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium?

The IUPAC name of 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium (CID 11882932) is 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium.

What is the SMILES notation for 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium?

The canonical SMILES for 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium is COc1ccc(C(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)NCC[NH+](C)C)cc1.

What is the InChIKey of 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium?

The InChIKey is YFXBTOQHYOIVBX-JEPPUSMKSA-O. The full InChI is InChI=1S/C28H40N4O5S/c1-27-11-10-22(34)28(2,16-33)21(27)15-20-24(19(27)14-23(35)29-12-13-32(3)4)30-26(38-20)31-25(36)17-6-8-18(37-5)9-7-17/h6-9,19,21-22,33-34H,10-16H2,1-5H3,(H,29,35)(H,30,31,36)/p+1/t19-,21+,22-,27+,28+/m1/s1.

What are the key properties of 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium?

2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium has a molecular weight of 545.73 g/mol, XLogP of 1.47, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 11882932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).