(6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone

C62H93IN6O11 — CID 159394851

About (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone

(6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 159394851) has the molecular formula C62H93IN6O11 and a molecular weight of 1225.36 g/mol. Its IUPAC name is (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 159394851
• Molecular Formula: C62H93IN6O11
• Molecular Weight: 1225.36 g/mol
• Exact Mass: 1224.59
• IUPAC Name: (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CCC(C)C1OC(=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)C(=O)[C@H](C(C)CC)CC(=O)[C@@H]2CCN(C2)C(=O)C(Cc2ccc(I)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C62H93IN6O11/c1-17-39(9)46-34-49(70)43-28-29-69(35-43)59(76)48(32-42-24-26-45(63)27-25-42)65(13)58(75)47(31-41-22-20-19-21-23-41)64-55(72)52(38(7)8)67(15)60(77)53(40(10)18-2)80-61(78)54(62(11,12)79)68(16)56(73)44(30-36(3)4)33-50(71)51(37(5)6)66(14)57(46)74/h19-27,36-40,43-44,46-48,51-54,79H,17-18,28-35H2,1-16H3,(H,64,72)/t39?,40?,43-,44-,46+,47+,48?,51+,52+,53?,54-/m1/s1
• InChIKey: WWLFKDGRJMVPJL-KLHSSCGJSA-N
• XLogP: 7.02
• TPSA: 211.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.36
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 159394851) is (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone.

What is the SMILES notation for (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The canonical SMILES for (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone is CCC(C)C1OC(=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)C(=O)[C@H](C(C)CC)CC(=O)[C@@H]2CCN(C2)C(=O)C(Cc2ccc(I)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The InChIKey is WWLFKDGRJMVPJL-KLHSSCGJSA-N. The full InChI is InChI=1S/C62H93IN6O11/c1-17-39(9)46-34-49(70)43-28-29-69(35-43)59(76)48(32-42-24-26-45(63)27-25-42)65(13)58(75)47(31-41-22-20-19-21-23-41)64-55(72)52(38(7)8)67(15)60(77)53(40(10)18-2)80-61(78)54(62(11,12)79)68(16)56(73)44(30-36(3)4)33-50(71)51(37(5)6)66(14)57(46)74/h19-27,36-40,43-44,46-48,51-54,79H,17-18,28-35H2,1-16H3,(H,64,72)/t39?,40?,43-,44-,46+,47+,48?,51+,52+,53?,54-/m1/s1.

What are the key properties of (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

(6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1225.36 g/mol, XLogP of 7.02, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-3-[(4-iodophenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 159394851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).