(3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid

C74H103BF2N6O13 — CID 159296270

About (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid

(3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid (PubChem CID 159296270) has the molecular formula C74H103BF2N6O13 and a molecular weight of 1333.47 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid
• PubChem CID: 159296270
• Molecular Formula: C74H103BF2N6O13
• Molecular Weight: 1333.47 g/mol
• Exact Mass: 1332.76
• IUPAC Name: (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid
• SMILES: CCC(C)[C@@H]1CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cccc(F)c3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)C(CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.OB(O)c1cccc(F)c1
• InChI: InChI=1S/C68H97FN6O11.C6H6BFO2/c1-17-43(9)51-39-55(76)53-31-24-32-75(53)65(82)54(36-46-27-22-28-47(34-46)48-29-23-30-50(69)37-48)71(13)64(81)52(35-45-25-20-19-21-26-45)70-61(78)58(42(7)8)73(15)66(83)59(44(10)18-2)86-67(84)60(68(11,12)85)74(16)62(79)49(33-40(3)4)38-56(77)57(41(5)6)72(14)63(51)80;8-6-3-1-2-5(4-6)7(9)10/h19-23,25-30,34,37,40-44,49,51-54,57-60,85H,17-18,24,31-33,35-36,38-39H2,1-16H3,(H,70,78);1-4,9-10H/t43?,44?,49?,51-,52-,53-,54-,57-,58-,59+,60+;/m0./s1
• InChIKey: LATLDCYHCPUJTA-RMTKHFNTSA-N
• XLogP: 7.86
• TPSA: 251.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.47
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid?

The IUPAC name of (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid (CID 159296270) is (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid.

What is the SMILES notation for (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid?

The canonical SMILES for (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid is CCC(C)[C@@H]1CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cccc(F)c3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)C(CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.OB(O)c1cccc(F)c1.

What is the InChIKey of (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid?

The InChIKey is LATLDCYHCPUJTA-RMTKHFNTSA-N. The full InChI is InChI=1S/C68H97FN6O11.C6H6BFO2/c1-17-43(9)51-39-55(76)53-31-24-32-75(53)65(82)54(36-46-27-22-28-47(34-46)48-29-23-30-50(69)37-48)71(13)64(81)52(35-45-25-20-19-21-26-45)70-61(78)58(42(7)8)73(15)66(83)59(44(10)18-2)86-67(84)60(68(11,12)85)74(16)62(79)49(33-40(3)4)38-56(77)57(41(5)6)72(14)63(51)80;8-6-3-1-2-5(4-6)7(9)10/h19-23,25-30,34,37,40-44,49,51-54,57-60,85H,17-18,24,31-33,35-36,38-39H2,1-16H3,(H,70,78);1-4,9-10H/t43?,44?,49?,51-,52-,53-,54-,57-,58-,59+,60+;/m0./s1.

What are the key properties of (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid?

(3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid has a molecular weight of 1333.47 g/mol, XLogP of 7.86, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid is sourced from PubChem (CID 159296270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).