(8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone

C55H66Cl2N8O8 — CID 167414731

About (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone

(8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone (PubChem CID 167414731) has the molecular formula C55H66Cl2N8O8 and a molecular weight of 1038.09 g/mol. Its IUPAC name is (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone.

Molecular Properties

• Compound Name: (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone
• PubChem CID: 167414731
• Molecular Formula: C55H66Cl2N8O8
• Molecular Weight: 1038.09 g/mol
• Exact Mass: 1036.44
• IUPAC Name: (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone
• SMILES: COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)C2CCOCC2NC(=O)CC(Cc2ccc(Cl)cc2)N(C)C1=O
• InChI: InChI=1S/C55H66Cl2N8O8/c1-35-53(68)60-46(33-71-7)55(70)62(4)43(26-37-13-18-41(56)19-14-37)29-51(66)59-45-34-72-24-23-47(45)64(6)54(69)40(25-36-11-9-8-10-12-36)27-52(67)65(35)31-39-15-20-42(57)28-49(39)73-44-21-16-38(17-22-44)48-30-58-50(63(48)5)32-61(2)3/h8-22,28,30,35,40,43,45-47H,23-27,29,31-34H2,1-7H3,(H,59,66)(H,60,68)/t35-,40+,43?,45?,46-,47?/m0/s1
• InChIKey: YPQMRNMBKKCPJX-JOIZHNHQSA-N
• XLogP: 6.55
• TPSA: 167.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.09
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

The IUPAC name of (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone (CID 167414731) is (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone.

What is the SMILES notation for (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

The canonical SMILES for (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone is COC[C@@H]1NC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](Cc2ccccc2)C(=O)N(C)C2CCOCC2NC(=O)CC(Cc2ccc(Cl)cc2)N(C)C1=O.

What is the InChIKey of (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

The InChIKey is YPQMRNMBKKCPJX-JOIZHNHQSA-N. The full InChI is InChI=1S/C55H66Cl2N8O8/c1-35-53(68)60-46(33-71-7)55(70)62(4)43(26-37-13-18-41(56)19-14-37)29-51(66)59-45-34-72-24-23-47(45)64(6)54(69)40(25-36-11-9-8-10-12-36)27-52(67)65(35)31-39-15-20-42(57)28-49(39)73-44-21-16-38(17-22-44)48-30-58-50(63(48)5)32-61(2)3/h8-22,28,30,35,40,43,45-47H,23-27,29,31-34H2,1-7H3,(H,59,66)(H,60,68)/t35-,40+,43?,45?,46-,47?/m0/s1.

What are the key properties of (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone?

(8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone has a molecular weight of 1038.09 g/mol, XLogP of 6.55, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,15R)-15-benzyl-12-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-5-[(4-chlorophenyl)methyl]-8-(methoxymethyl)-6,11,17-trimethyl-21-oxa-2,6,9,12,17-pentazabicyclo[16.4.0]docosane-3,7,10,13,16-pentone is sourced from PubChem (CID 167414731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).