(1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone

C45H61N7O8 — CID 155550129

About (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone

(1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone (PubChem CID 155550129) has the molecular formula C45H61N7O8 and a molecular weight of 828.02 g/mol. Its IUPAC name is (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone.

Molecular Properties

• Compound Name: (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone
• PubChem CID: 155550129
• Molecular Formula: C45H61N7O8
• Molecular Weight: 828.02 g/mol
• Exact Mass: 827.46
• IUPAC Name: (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CN2C(=O)c3ccccc3[C@]2(O)CN(Cc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C45H61N7O8/c1-7-29(6)38-40(55)46-33(23-27(2)3)42(57)50-21-13-19-34(50)39(54)48-37(28(4)5)44(59)51-22-14-20-35(51)43(58)49(24-30-15-9-8-10-16-30)26-45(60)32-18-12-11-17-31(32)41(56)52(45)25-36(53)47-38/h8-12,15-18,27-29,33-35,37-38,60H,7,13-14,19-26H2,1-6H3,(H,46,55)(H,47,53)(H,48,54)/t29-,33-,34+,35+,37-,38-,45+/m0/s1
• InChIKey: REUXSLJIXWMDFL-PQQSOGSLSA-N
• XLogP: 2.51
• TPSA: 188.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	828.02
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone?

The IUPAC name of (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone (CID 155550129) is (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone.

What is the SMILES notation for (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone?

The canonical SMILES for (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone is CC[C@H](C)[C@@H]1NC(=O)CN2C(=O)c3ccccc3[C@]2(O)CN(Cc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone?

The InChIKey is REUXSLJIXWMDFL-PQQSOGSLSA-N. The full InChI is InChI=1S/C45H61N7O8/c1-7-29(6)38-40(55)46-33(23-27(2)3)42(57)50-21-13-19-34(50)39(54)48-37(28(4)5)44(59)51-22-14-20-35(51)43(58)49(24-30-15-9-8-10-16-30)26-45(60)32-18-12-11-17-31(32)41(56)52(45)25-36(53)47-38/h8-12,15-18,27-29,33-35,37-38,60H,7,13-14,19-26H2,1-6H3,(H,46,55)(H,47,53)(H,48,54)/t29-,33-,34+,35+,37-,38-,45+/m0/s1.

What are the key properties of (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone?

(1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone has a molecular weight of 828.02 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,11S,14R,20S,23S)-3-benzyl-23-[(2S)-butan-2-yl]-1-hydroxy-20-(2-methylpropyl)-11-propan-2-yl-3,9,12,18,21,24,27-heptazapentacyclo[25.7.0.05,9.014,18.029,34]tetratriaconta-29,31,33-triene-4,10,13,19,22,25,28-heptone is sourced from PubChem (CID 155550129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).