(3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

C65H89N9O11 — CID 134256573

About (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

(3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 134256573) has the molecular formula C65H89N9O11 and a molecular weight of 1172.48 g/mol. Its IUPAC name is (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 134256573
• Molecular Formula: C65H89N9O11
• Molecular Weight: 1172.48 g/mol
• Exact Mass: 1171.67
• IUPAC Name: (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CCC(C)C1NC(=O)C2CCCN2C(=O)[C@H](Cc2cccc(-c3cncc4ccccc34)c2)N(C)C(=O)C(Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)CC)OC(=O)C(C(C)(C)O)N(C)C(=O)C(CC(C)C)NC(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C65H89N9O11/c1-15-39(5)53-62(81)70(11)41(7)56(75)67-49(32-38(3)4)60(79)73(14)55(65(9,10)84)64(83)85-54(40(6)16-2)63(82)71(12)42(8)57(76)68-50(34-43-24-18-17-19-25-43)59(78)72(13)52(61(80)74-31-23-30-51(74)58(77)69-53)35-44-26-22-28-45(33-44)48-37-66-36-46-27-20-21-29-47(46)48/h17-22,24-29,33,36-42,49-55,84H,15-16,23,30-32,34-35H2,1-14H3,(H,67,75)(H,68,76)(H,69,77)/t39?,40?,41-,42-,49?,50?,51?,52-,53?,54+,55?/m0/s1
• InChIKey: DKAMWDRZEPWSDE-KCVVHVNDSA-N
• XLogP: 5.31
• TPSA: 248.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.48
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 134256573) is (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

What is the SMILES notation for (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The canonical SMILES for (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is CCC(C)C1NC(=O)C2CCCN2C(=O)[C@H](Cc2cccc(-c3cncc4ccccc34)c2)N(C)C(=O)C(Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)CC)OC(=O)C(C(C)(C)O)N(C)C(=O)C(CC(C)C)NC(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The InChIKey is DKAMWDRZEPWSDE-KCVVHVNDSA-N. The full InChI is InChI=1S/C65H89N9O11/c1-15-39(5)53-62(81)70(11)41(7)56(75)67-49(32-38(3)4)60(79)73(14)55(65(9,10)84)64(83)85-54(40(6)16-2)63(82)71(12)42(8)57(76)68-50(34-43-24-18-17-19-25-43)59(78)72(13)52(61(80)74-31-23-30-51(74)58(77)69-53)35-44-26-22-28-45(33-44)48-37-66-36-46-27-20-21-29-47(46)48/h17-22,24-29,33,36-42,49-55,84H,15-16,23,30-32,34-35H2,1-14H3,(H,67,75)(H,68,76)(H,69,77)/t39?,40?,41-,42-,49?,50?,51?,52-,53?,54+,55?/m0/s1.

What are the key properties of (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

(3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1172.48 g/mol, XLogP of 5.31, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R,21S)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,9,10,16,21,22-hexamethyl-18-(2-methylpropyl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 134256573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).