(3S,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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

C61H94N8O11 — CID 10748738

About (3S,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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 10748738) has the molecular formula C61H94N8O11 and a molecular weight of 1115.47 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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: 10748738
• Molecular Formula: C61H94N8O11
• Molecular Weight: 1115.47 g/mol
• Exact Mass: 1114.70
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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: CCCC(O)[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCCC2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C
• InChI: InChI=1S/C61H94N8O11/c1-16-26-47(70)51-61(79)80-52(40(11)18-3)60(78)67(14)50(38(8)9)55(73)63-44(34-41-27-21-19-22-28-41)56(74)65(12)46(35-42-29-23-20-24-30-42)58(76)69-32-25-31-45(69)53(71)64-48(39(10)17-2)59(77)66(13)49(37(6)7)54(72)62-43(33-36(4)5)57(75)68(51)15/h19-24,27-30,36-40,43-52,70H,16-18,25-26,31-35H2,1-15H3,(H,62,72)(H,63,73)(H,64,71)/t39-,40-,43-,44-,45?,46-,47?,48-,49-,50-,51-,52+/m0/s1
• InChIKey: BENGFAVMJHIIFZ-XXWXTFLZSA-N
• XLogP: 4.76
• TPSA: 235.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.47
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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 10748738) is (3S,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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 CCCC(O)[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2CCCC2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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 BENGFAVMJHIIFZ-XXWXTFLZSA-N. The full InChI is InChI=1S/C61H94N8O11/c1-16-26-47(70)51-61(79)80-52(40(11)18-3)60(78)67(14)50(38(8)9)55(73)63-44(34-41-27-21-19-22-28-41)56(74)65(12)46(35-42-29-23-20-24-30-42)58(76)69-32-25-31-45(69)53(71)64-48(39(10)17-2)59(77)66(13)49(37(6)7)54(72)62-43(33-36(4)5)57(75)68(51)15/h19-24,27-30,36-40,43-52,70H,16-18,25-26,31-35H2,1-15H3,(H,62,72)(H,63,73)(H,64,71)/t39-,40-,43-,44-,45?,46-,47?,48-,49-,50-,51-,52+/m0/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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 1115.47 g/mol, XLogP of 4.76, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-(1-hydroxybutyl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-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 10748738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).