(2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone

C59H96N8O12 — CID 159647271

IUPAC(2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone
SMILESCC[C@H](C)[C@H]1C(=O)C[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](COC(C)(C)C)C(=O)N1C
InChIInChI=1S/C59H96N8O12/c1-17-38(6)52-48(70)31-42(56(76)67-26-22-19-23-27-67)33-49(71)60-39(7)54(74)65(15)46(30-41-24-20-18-21-25-41)57(77)64(14)45(29-37(4)5)53(73)61-51(40(8)68)58(78)62(12)34-50(72)63(13)44(28-36(2)3)47(69)32-43(55(75)66(52)16)35-79-59(9,10)11/h18,20-21,24-25,36-40,42-46,51-52,68H,17,19,22-23,26-35H2,1-16H3,(H,60,71)(H,61,73)/t38-,39-,40+,42-,43-,44-,45-,46-,51-,52-/m0/s1
InChIKeyMRCPLDFXMPERBW-XQVLPCGRSA-N
MW1109.46 g/mol
LogP3.89
Rot. Bonds12

About (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone

(2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone (PubChem CID 159647271) has the molecular formula C59H96N8O12 and a molecular weight of 1109.46 g/mol. Its IUPAC name is (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone.

Molecular Properties

Compound Name(2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone
PubChem CID159647271
Molecular FormulaC59H96N8O12
Molecular Weight1109.46 g/mol
Exact Mass1108.71
IUPAC Name(2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone
SMILESCC[C@H](C)[C@H]1C(=O)C[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](COC(C)(C)C)C(=O)N1C
InChIInChI=1S/C59H96N8O12/c1-17-38(6)52-48(70)31-42(56(76)67-26-22-19-23-27-67)33-49(71)60-39(7)54(74)65(15)46(30-41-24-20-18-21-25-41)57(77)64(14)45(29-37(4)5)53(73)61-51(40(8)68)58(78)62(12)34-50(72)63(13)44(28-36(2)3)47(69)32-43(55(75)66(52)16)35-79-59(9,10)11/h18,20-21,24-25,36-40,42-46,51-52,68H,17,19,22-23,26-35H2,1-16H3,(H,60,71)(H,61,73)/t38-,39-,40+,42-,43-,44-,45-,46-,51-,52-/m0/s1
InChIKeyMRCPLDFXMPERBW-XQVLPCGRSA-N
XLogP3.89
TPSA243.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.46
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone with MolForge

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Related Compounds

(2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane
CID 162053403
(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153486941
(3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-3,6,27-tribenzyl-18-[(1R)-1-hydroxyethyl]-1,4,7,13,16,22,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153487146
(3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 170687321
(3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 122467882
(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-3,4,7,13,16,22,28-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,21-bis(2-methylpropyl)-24-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153487182
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-3,15,21,27-tetrabenzyl-6-[(1R)-1-hydroxyethyl]-4,13,19,22,24,25,28,30-octamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-12,18-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153487101
(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153486956
(3S,6R,9S,12S,18S,21S,24S,27S,34S)-12-benzyl-24-[(2S)-butan-2-yl]-9,21-diethyl-18-[(1R)-1-hydroxyethyl]-4,10,13,22,28,31-hexamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3,27-bis(2-methylpropyl)-16-(2-phenylethyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153487227
(3S,6S,9S,12S,18S,21S,24S,27S,35S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,6,7,13,16,22,28,32-octamethyl-18-[(2-methylpropan-2-yl)oxymethyl]-3,24,27-tris(2-methylpropyl)-35-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,32-undecazacyclopentatriacontane-2,5,8,11,14,17,20,23,26,29,33-undecone
CID 122467123
(3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 153486950
(3S,6S,9S,12S,15R,18S,21S,27S,30S,33S,37S)-9,12-dibenzyl-18-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-4,10,13,15,19,22,25,28,33,40-decamethyl-3,21,27-tris(2-methylpropyl)-37-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,19,22,25,28,31,34-undecazabicyclo[38.3.0]tritetracontane-2,5,8,11,14,17,20,23,26,29,32,35,39-tridecone
CID 159708222

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone?
The IUPAC name of (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone (CID 159647271) is (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone.
What is the SMILES notation for (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone?
The canonical SMILES for (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone is CC[C@H](C)[C@H]1C(=O)C[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](COC(C)(C)C)C(=O)N1C.
What is the InChIKey of (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone?
The InChIKey is MRCPLDFXMPERBW-XQVLPCGRSA-N. The full InChI is InChI=1S/C59H96N8O12/c1-17-38(6)52-48(70)31-42(56(76)67-26-22-19-23-27-67)33-49(71)60-39(7)54(74)65(15)46(30-41-24-20-18-21-25-41)57(77)64(14)45(29-37(4)5)53(73)61-51(40(8)68)58(78)62(12)34-50(72)63(13)44(28-36(2)3)47(69)32-43(55(75)66(52)16)35-79-59(9,10)11/h18,20-21,24-25,36-40,42-46,51-52,68H,17,19,22-23,26-35H2,1-16H3,(H,60,71)(H,61,73)/t38-,39-,40+,42-,43-,44-,45-,46-,51-,52-/m0/s1.
What are the key properties of (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone?
(2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone has a molecular weight of 1109.46 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,17S,20S,23S,26S)-5-benzyl-23-[(2S)-butan-2-yl]-11-[(1R)-1-hydroxyethyl]-2,4,7,13,16,22-hexamethyl-20-[(2-methylpropan-2-yl)oxymethyl]-8,17-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-1,4,7,10,13,16,22-heptazacyclooctacosane-3,6,9,12,15,18,21,24,28-nonone is sourced from PubChem (CID 159647271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).