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

C68H105BN6O13 — CID 159150247

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

(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 159150247) has the molecular formula C68H105BN6O13 and a molecular weight of 1225.43 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 159150247
• Molecular Formula: C68H105BN6O13
• Molecular Weight: 1225.43 g/mol
• Exact Mass: 1224.78
• IUPAC Name: (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CCC(C)[C@@H]1CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(B3OC(C)(C)C(C)(C)O3)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@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C68H105BN6O13/c1-21-43(9)49-39-53(76)51-32-27-33-75(51)63(82)52(37-46-30-26-31-48(35-46)69-87-67(13,14)68(15,16)88-69)71(17)62(81)50(36-45-28-24-23-25-29-45)70-59(78)56(42(7)8)73(19)64(83)57(44(10)22-2)86-65(84)58(66(11,12)85)74(20)60(79)47(34-40(3)4)38-54(77)55(41(5)6)72(18)61(49)80/h23-26,28-31,35,40-44,47,49-52,55-58,85H,21-22,27,32-34,36-39H2,1-20H3,(H,70,78)/t43?,44?,47-,49+,50+,51+,52+,55+,56+,57-,58-/m1/s1
• InChIKey: PITWJSULDSRXBS-IOUXOVHVSA-N
• XLogP: 6.85
• TPSA: 229.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.43
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
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,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 159150247) is (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

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

The canonical SMILES for (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is CCC(C)[C@@H]1CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(B3OC(C)(C)C(C)(C)O3)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@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.

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

The InChIKey is PITWJSULDSRXBS-IOUXOVHVSA-N. The full InChI is InChI=1S/C68H105BN6O13/c1-21-43(9)49-39-53(76)51-32-27-33-75(51)63(82)52(37-46-30-26-31-48(35-46)69-87-67(13,14)68(15,16)88-69)71(17)62(81)50(36-45-28-24-23-25-29-45)70-59(78)56(42(7)8)73(19)64(83)57(44(10)22-2)86-65(84)58(66(11,12)85)74(20)60(79)47(34-40(3)4)38-54(77)55(41(5)6)72(18)61(49)80/h23-26,28-31,35,40-44,47,49-52,55-58,85H,21-22,27,32-34,36-39H2,1-20H3,(H,70,78)/t43?,44?,47-,49+,50+,51+,52+,55+,56+,57-,58-/m1/s1.

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

(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1225.43 g/mol, XLogP of 6.85, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 159150247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).