(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C45H56N5O8P — CID 59061091

About (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 59061091) has the molecular formula C45H56N5O8P and a molecular weight of 825.94 g/mol. Its IUPAC name is (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 59061091
• Molecular Formula: C45H56N5O8P
• Molecular Weight: 825.94 g/mol
• Exact Mass: 825.39
• IUPAC Name: (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CCC(=O)CCCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@@H](C(C)CC)NC(=O)[C@@H](Cc2cn(P(=O)(Oc3ccccc3)Oc3ccccc3)c3ccccc23)NC1=O
• InChI: InChI=1S/C45H56N5O8P/c1-4-31(3)41-45(55)49-28-18-17-27-40(49)44(54)46-37(25-14-6-9-19-33(51)5-2)42(52)47-38(43(53)48-41)29-32-30-50(39-26-16-15-24-36(32)39)59(56,57-34-20-10-7-11-21-34)58-35-22-12-8-13-23-35/h7-8,10-13,15-16,20-24,26,30-31,37-38,40-41H,4-6,9,14,17-19,25,27-29H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t31?,37-,38-,40-,41-/m1/s1
• InChIKey: SYUOHBTUGYOFRV-SFJHMMGBSA-N
• XLogP: 7.12
• TPSA: 165.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.94
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 59061091) is (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@@H](C(C)CC)NC(=O)[C@@H](Cc2cn(P(=O)(Oc3ccccc3)Oc3ccccc3)c3ccccc23)NC1=O.

What is the InChIKey of (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is SYUOHBTUGYOFRV-SFJHMMGBSA-N. The full InChI is InChI=1S/C45H56N5O8P/c1-4-31(3)41-45(55)49-28-18-17-27-40(49)44(54)46-37(25-14-6-9-19-33(51)5-2)42(52)47-38(43(53)48-41)29-32-30-50(39-26-16-15-24-36(32)39)59(56,57-34-20-10-7-11-21-34)58-35-22-12-8-13-23-35/h7-8,10-13,15-16,20-24,26,30-31,37-38,40-41H,4-6,9,14,17-19,25,27-29H2,1-3H3,(H,46,54)(H,47,52)(H,48,53)/t31?,37-,38-,40-,41-/m1/s1.

What are the key properties of (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

(3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 825.94 g/mol, XLogP of 7.12, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12R)-3-butan-2-yl-6-[(1-diphenoxyphosphorylindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 59061091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).