3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile

C47H72N8O9 — CID 10930962

About 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile

3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (PubChem CID 10930962) has the molecular formula C47H72N8O9 and a molecular weight of 893.14 g/mol. Its IUPAC name is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
• PubChem CID: 10930962
• Molecular Formula: C47H72N8O9
• Molecular Weight: 893.14 g/mol
• Exact Mass: 892.54
• IUPAC Name: 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile
• SMILES: CCCC[C@@H](C)C[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C47H72N8O9/c1-13-14-18-30(6)25-36-45(60)52(9)32(8)47(62)64-40(21-17-22-48)43(58)49-31(7)44(59)53(10)38(24-29(4)5)41(56)50-35(23-28(2)3)46(61)54(11)39(42(57)51-36)26-33-27-55(63-12)37-20-16-15-19-34(33)37/h15-16,19-20,27-32,35-36,38-40H,13-14,17-18,21,23-26H2,1-12H3,(H,49,58)(H,50,56)(H,51,57)/t30-,31+,32+,35+,36+,38+,39+,40-/m1/s1
• InChIKey: YEVIEUSPHGUQHL-SIQNFCKHSA-N
• XLogP: 3.76
• TPSA: 212.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.14
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

The IUPAC name of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile (CID 10930962) is 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile.

What is the SMILES notation for 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

The canonical SMILES for 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile is CCCC[C@@H](C)C[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

The InChIKey is YEVIEUSPHGUQHL-SIQNFCKHSA-N. The full InChI is InChI=1S/C47H72N8O9/c1-13-14-18-30(6)25-36-45(60)52(9)32(8)47(62)64-40(21-17-22-48)43(58)49-31(7)44(59)53(10)38(24-29(4)5)41(56)50-35(23-28(2)3)46(61)54(11)39(42(57)51-36)26-33-27-55(63-12)37-20-16-15-19-34(33)37/h15-16,19-20,27-32,35-36,38-40H,13-14,17-18,21,23-26H2,1-12H3,(H,49,58)(H,50,56)(H,51,57)/t30-,31+,32+,35+,36+,38+,39+,40-/m1/s1.

What are the key properties of 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile?

3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile has a molecular weight of 893.14 g/mol, XLogP of 3.76, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5S,8S,11S,14S,17S,20S)-14-[(1-methoxyindol-3-yl)methyl]-5,7,13,19,20-pentamethyl-17-[(2R)-2-methylhexyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclohenicos-2-yl]propanenitrile is sourced from PubChem (CID 10930962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).