(1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone

C35H44N8O8S4 — CID 10653061

About (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone

(1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone (PubChem CID 10653061) has the molecular formula C35H44N8O8S4 and a molecular weight of 833.05 g/mol. Its IUPAC name is (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone.

Molecular Properties

• Compound Name: (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone
• PubChem CID: 10653061
• Molecular Formula: C35H44N8O8S4
• Molecular Weight: 833.05 g/mol
• Exact Mass: 832.22
• IUPAC Name: (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone
• SMILES: CC(C)C[C@H]1NC(=O)[C@H](C(C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)c3csc1n3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](Cc1ccccc1)c1nc(cs1)C(=O)N2
• InChI: InChI=1S/C35H44N8O8S4/c1-16(2)10-20-34-40-22(12-52-34)28(46)38-25-15-55-54-14-24(30(48)42-26(17(3)44)32(50)36-20)39-29(47)23-13-53-35(41-23)21(11-19-8-6-5-7-9-19)37-33(51)27(18(4)45)43-31(25)49/h5-9,12-13,16-18,20-21,24-27,44-45H,10-11,14-15H2,1-4H3,(H,36,50)(H,37,51)(H,38,46)(H,39,47)(H,42,48)(H,43,49)/t17?,18-,20+,21+,24-,25-,26-,27-/m0/s1
• InChIKey: NLVXWJPLNQGFEL-MUJRMDMWSA-N
• XLogP: 1.24
• TPSA: 240.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.05
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone?

The IUPAC name of (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone (CID 10653061) is (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone.

What is the SMILES notation for (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone?

The canonical SMILES for (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone is CC(C)C[C@H]1NC(=O)[C@H](C(C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)c3csc1n3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](Cc1ccccc1)c1nc(cs1)C(=O)N2.

What is the InChIKey of (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone?

The InChIKey is NLVXWJPLNQGFEL-MUJRMDMWSA-N. The full InChI is InChI=1S/C35H44N8O8S4/c1-16(2)10-20-34-40-22(12-52-34)28(46)38-25-15-55-54-14-24(30(48)42-26(17(3)44)32(50)36-20)39-29(47)23-13-53-35(41-23)21(11-19-8-6-5-7-9-19)37-33(51)27(18(4)45)43-31(25)49/h5-9,12-13,16-18,20-21,24-27,44-45H,10-11,14-15H2,1-4H3,(H,36,50)(H,37,51)(H,38,46)(H,39,47)(H,42,48)(H,43,49)/t17?,18-,20+,21+,24-,25-,26-,27-/m0/s1.

What are the key properties of (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone?

(1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone has a molecular weight of 833.05 g/mol, XLogP of 1.24, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,11S,14R,21R,24S)-8-benzyl-11,24-bis[(1S)-1-hydroxyethyl]-21-(2-methylpropyl)-6,19,28,29-tetrathia-2,9,12,15,22,25,31,32-octazatetracyclo[12.12.4.14,7.117,20]dotriaconta-4,7(32),17,20(31)-tetraene-3,10,13,16,23,26-hexone is sourced from PubChem (CID 10653061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).