phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate

C79H55N3O2 — CID 163871306

About phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate

phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate (PubChem CID 163871306) has the molecular formula C79H55N3O2 and a molecular weight of 1078.33 g/mol. Its IUPAC name is phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate.

Molecular Properties

• Compound Name: phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate
• PubChem CID: 163871306
• Molecular Formula: C79H55N3O2
• Molecular Weight: 1078.33 g/mol
• Exact Mass: 1077.43
• IUPAC Name: phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate
• SMILES: O=C(CC[C@@]1(C[C@@]2(C[C@@]3(CCc4ccccc4)c4cc5ccccc5nc4-c4c3ccc3ccccc43)c3cc4ccccc4nc3-c3c2ccc2ccccc32)c2cc3ccccc3nc2-c2c1ccc1ccccc21)Oc1ccccc1
• InChI: InChI=1S/C79H55N3O2/c83-70(84-57-27-5-2-6-28-57)42-44-78(62-39-36-52-22-8-14-30-59(52)72(62)75-65(78)46-55-25-11-17-33-68(55)81-75)49-79(63-40-37-53-23-9-15-31-60(53)73(63)76-66(79)47-56-26-12-18-34-69(56)82-76)48-77(43-41-50-19-3-1-4-20-50)61-38-35-51-21-7-13-29-58(51)71(61)74-64(77)45-54-24-10-16-32-67(54)80-74/h1-40,45-47H,41-44,48-49H2/t77-,78+,79-/m1/s1
• InChIKey: OCCYCBZIQLZURW-DUBJBDQUSA-N
• XLogP: 18.79
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.33
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?

The IUPAC name of phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate (CID 163871306) is phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate.

What is the SMILES notation for phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?

The canonical SMILES for phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate is O=C(CC[C@@]1(C[C@@]2(C[C@@]3(CCc4ccccc4)c4cc5ccccc5nc4-c4c3ccc3ccccc43)c3cc4ccccc4nc3-c3c2ccc2ccccc32)c2cc3ccccc3nc2-c2c1ccc1ccccc21)Oc1ccccc1.

What is the InChIKey of phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?

The InChIKey is OCCYCBZIQLZURW-DUBJBDQUSA-N. The full InChI is InChI=1S/C79H55N3O2/c83-70(84-57-27-5-2-6-28-57)42-44-78(62-39-36-52-22-8-14-30-59(52)72(62)75-65(78)46-55-25-11-17-33-68(55)81-75)49-79(63-40-37-53-23-9-15-31-60(53)73(63)76-66(79)47-56-26-12-18-34-69(56)82-76)48-77(43-41-50-19-3-1-4-20-50)61-38-35-51-21-7-13-29-58(51)71(61)74-64(77)45-54-24-10-16-32-67(54)80-74/h1-40,45-47H,41-44,48-49H2/t77-,78+,79-/m1/s1.

What are the key properties of phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate?

phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate has a molecular weight of 1078.33 g/mol, XLogP of 18.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 3-[(12S)-12-[[(12R)-12-[[(12R)-12-(2-phenylethyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]methyl]-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl]propanoate is sourced from PubChem (CID 163871306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).