(3S,6S,9S,12R,15S,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-quinolin-6-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

C71H99N7O11 — CID 158453582

About (3S,6S,9S,12R,15S,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-quinolin-6-ylphenyl)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,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-quinolin-6-ylphenyl)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 158453582) has the molecular formula C71H99N7O11 and a molecular weight of 1226.61 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,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-quinolin-6-ylphenyl)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,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-quinolin-6-ylphenyl)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: 158453582
• Molecular Formula: C71H99N7O11
• Molecular Weight: 1226.61 g/mol
• Exact Mass: 1225.74
• IUPAC Name: (3S,6S,9S,12R,15S,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-quinolin-6-ylphenyl)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(-c3ccc4ncccc4c3)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
• InChI: InChI=1S/C71H99N7O11/c1-17-45(9)53-41-58(79)56-30-24-34-78(56)68(85)57(38-48-27-22-28-49(36-48)50-31-32-54-51(39-50)29-23-33-72-54)74(13)67(84)55(37-47-25-20-19-21-26-47)73-64(81)61(44(7)8)76(15)69(86)62(46(10)18-2)89-70(87)63(71(11,12)88)77(16)65(82)52(35-42(3)4)40-59(80)60(43(5)6)75(14)66(53)83/h19-23,25-29,31-33,36,39,42-46,52-53,55-57,60-63,88H,17-18,24,30,34-35,37-38,40-41H2,1-16H3,(H,73,81)/t45?,46?,52?,53-,55-,56-,57-,60-,61-,62+,63+/m0/s1
• InChIKey: FCPQRDMUUVVOKH-JIHOHNGDSA-N
• XLogP: 8.77
• TPSA: 224.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.61
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-6-ylphenyl)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,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-quinolin-6-ylphenyl)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 158453582) is (3S,6S,9S,12R,15S,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-quinolin-6-ylphenyl)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,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-quinolin-6-ylphenyl)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,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-quinolin-6-ylphenyl)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(-c3ccc4ncccc4c3)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.

What is the InChIKey of (3S,6S,9S,12R,15S,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-quinolin-6-ylphenyl)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 FCPQRDMUUVVOKH-JIHOHNGDSA-N. The full InChI is InChI=1S/C71H99N7O11/c1-17-45(9)53-41-58(79)56-30-24-34-78(56)68(85)57(38-48-27-22-28-49(36-48)50-31-32-54-51(39-50)29-23-33-72-54)74(13)67(84)55(37-47-25-20-19-21-26-47)73-64(81)61(44(7)8)76(15)69(86)62(46(10)18-2)89-70(87)63(71(11,12)88)77(16)65(82)52(35-42(3)4)40-59(80)60(43(5)6)75(14)66(53)83/h19-23,25-29,31-33,36,39,42-46,52-53,55-57,60-63,88H,17-18,24,30,34-35,37-38,40-41H2,1-16H3,(H,73,81)/t45?,46?,52?,53-,55-,56-,57-,60-,61-,62+,63+/m0/s1.

What are the key properties of (3S,6S,9S,12R,15S,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-quinolin-6-ylphenyl)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,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-quinolin-6-ylphenyl)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 1226.61 g/mol, XLogP of 8.77, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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)-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-6-ylphenyl)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 158453582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).