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

C124H186Br2N12O22 — CID 159083606

IUPAC(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
SMILESCCC(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@H](Cc2ccc(Br)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O.CCC(C)[C@@H]1CC(=O)[C@@H]2CCN(C2)C(=O)[C@H](Cc2cccc(Br)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
InChIInChI=1S/2C62H93BrN6O11/c1-17-39(9)46-34-49(70)43-27-28-69(35-43)59(76)48(32-42-25-22-26-45(63)30-42)65(13)58(75)47(31-41-23-20-19-21-24-41)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(29-36(3)4)33-50(71)51(37(5)6)66(14)57(46)74;1-17-39(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/h19-26,30,36-40,43-44,46-48,51-54,79H,17-18,27-29,31-35H2,1-16H3,(H,64,72);19-27,36-40,43-44,46-48,51-54,79H,17-18,28-35H2,1-16H3,(H,64,72)/t39?,40?,43-,44-,46+,47+,48+,51+,52+,53-,54-;39?,40?,43-,44-,46+,47+,48+,51+,52+,53?,54-/m11/s1
InChIKeyKBDWJVRTYPKCQB-LDXFJHDOSA-N
MW2356.72 g/mol
LogP14.35
Rot. Bonds26

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

(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-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 159083606) has the molecular formula C124H186Br2N12O22 and a molecular weight of 2356.72 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-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(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
PubChem CID159083606
Molecular FormulaC124H186Br2N12O22
Molecular Weight2356.72 g/mol
Exact Mass2353.22
IUPAC Name(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
SMILESCCC(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@H](Cc2ccc(Br)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O.CCC(C)[C@@H]1CC(=O)[C@@H]2CCN(C2)C(=O)[C@H](Cc2cccc(Br)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
InChIInChI=1S/2C62H93BrN6O11/c1-17-39(9)46-34-49(70)43-27-28-69(35-43)59(76)48(32-42-25-22-26-45(63)30-42)65(13)58(75)47(31-41-23-20-19-21-24-41)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(29-36(3)4)33-50(71)51(37(5)6)66(14)57(46)74;1-17-39(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/h19-26,30,36-40,43-44,46-48,51-54,79H,17-18,27-29,31-35H2,1-16H3,(H,64,72);19-27,36-40,43-44,46-48,51-54,79H,17-18,28-35H2,1-16H3,(H,64,72)/t39?,40?,43-,44-,46+,47+,48+,51+,52+,53-,54-;39?,40?,43-,44-,46+,47+,48+,51+,52+,53?,54-/m11/s1
InChIKeyKBDWJVRTYPKCQB-LDXFJHDOSA-N
XLogP14.35
TPSA422.64 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002356.72
LogP ≤ 514.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze (3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone with MolForge

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Related Compounds

(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
(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
(3S,6S,9S,12R,15S,21S,24S,27S)-6-benzyl-12,24-di(butan-2-yl)-3-[[3-(3-fluorophenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3-fluorophenyl)boronic acid
CID 159296270
(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
(3R,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12-butan-2-yl-24-[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-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 10677681
(3R,6R,9S,12S,15R,18R,21R,24R,27S)-3,6-dibenzyl-12-[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21,24-tri(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 163055795
(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-3-[[3-(1-methylindazol-4-yl)phenyl]methyl]-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;hydrochloride
CID 161357304
6-benzyl-12,21,24-tri(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[(3-pyridin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
CID 123577006
(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(4-carbazol-9-ylphenyl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-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 139528182
(3S,6S,12R,15S,18S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(4-phenylmethoxyphenyl)phenyl]methyl]-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 139528205
(3S,6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-3-[[3-(1-cyclopentylpyrazol-4-yl)phenyl]methyl]-15-(2-hydroxypropan-2-yl)-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 139528199
(3S,6S,9S,12R,15R,18S,21S,24S)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-15-[(2R)-2-hydroxybutan-2-yl]-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 10843832

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-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 (3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 159083606) is (3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-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 (3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-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 (3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-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@H](Cc2ccc(Br)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C1=O.CCC(C)[C@@H]1CC(=O)[C@@H]2CCN(C2)C(=O)[C@H](Cc2cccc(Br)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,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-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 KBDWJVRTYPKCQB-LDXFJHDOSA-N. The full InChI is InChI=1S/2C62H93BrN6O11/c1-17-39(9)46-34-49(70)43-27-28-69(35-43)59(76)48(32-42-25-22-26-45(63)30-42)65(13)58(75)47(31-41-23-20-19-21-24-41)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(29-36(3)4)33-50(71)51(37(5)6)66(14)57(46)74;1-17-39(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/h19-26,30,36-40,43-44,46-48,51-54,79H,17-18,27-29,31-35H2,1-16H3,(H,64,72);19-27,36-40,43-44,46-48,51-54,79H,17-18,28-35H2,1-16H3,(H,64,72)/t39?,40?,43-,44-,46+,47+,48+,51+,52+,53-,54-;39?,40?,43-,44-,46+,47+,48+,51+,52+,53?,54-/m11/s1.
What are the key properties of (3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?
(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-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 2356.72 g/mol, XLogP of 14.35, 26 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(3-bromophenyl)methyl]-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)-13-oxa-1,4,7,10,16,22-hexazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27R)-6-benzyl-3-[(4-bromophenyl)methyl]-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)-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 159083606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).