(2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone

C67H103N11O13 — CID 170687322

IUPAC(2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone
SMILESCC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C67H103N11O13/c1-17-42(8)57-67(91)76(15)56(41(6)7)66(90)73(12)38-54(81)72-55(45(11)79)61(85)71-50(65(89)78-31-25-20-26-32-78)37-53(80)68-44(10)58(82)43(9)62(86)74(13)51(34-40(4)5)59(83)69-48(33-39(2)3)63(87)75(14)52(36-47-29-23-19-24-30-47)60(84)70-49(64(88)77(57)16)35-46-27-21-18-22-28-46/h18-19,21-24,27-30,39-45,48-52,55-57,79H,17,20,25-26,31-38H2,1-16H3,(H,68,80)(H,69,83)(H,70,84)(H,71,85)(H,72,81)/t42-,43+,44+,45+,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1
InChIKeyFIAJWUWQXHPZBD-SGAHFLPVSA-N
MW1270.62 g/mol
LogP2.48
Rot. Bonds13

About (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone

(2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone (PubChem CID 170687322) has the molecular formula C67H103N11O13 and a molecular weight of 1270.62 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone.

Molecular Properties

Compound Name(2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone
PubChem CID170687322
Molecular FormulaC67H103N11O13
Molecular Weight1270.62 g/mol
Exact Mass1269.77
IUPAC Name(2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone
SMILESCC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C67H103N11O13/c1-17-42(8)57-67(91)76(15)56(41(6)7)66(90)73(12)38-54(81)72-55(45(11)79)61(85)71-50(65(89)78-31-25-20-26-32-78)37-53(80)68-44(10)58(82)43(9)62(86)74(13)51(34-40(4)5)59(83)69-48(33-39(2)3)63(87)75(14)52(36-47-29-23-19-24-30-47)60(84)70-49(64(88)77(57)16)35-46-27-21-18-22-28-46/h18-19,21-24,27-30,39-45,48-52,55-57,79H,17,20,25-26,31-38H2,1-16H3,(H,68,80)(H,69,83)(H,70,84)(H,71,85)(H,72,81)/t42-,43+,44+,45+,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1
InChIKeyFIAJWUWQXHPZBD-SGAHFLPVSA-N
XLogP2.48
TPSA304.66 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.62
LogP ≤ 52.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone with MolForge

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Related Compounds

(3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-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 122467738
(3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 122467861
(3S,6S,12S,15S,18S,21S,24S,27S,30S)-15,24-dibenzyl-3-butan-2-yl-12-[(1R)-1-hydroxyethyl]-2,8,18,20,34-pentamethyl-6,21-bis(2-methylpropyl)-30-(piperidine-1-carbonyl)-27-propan-2-yl-1,2,5,8,11,14,17,20,23,26,29,33-dodecazacyclopentatriacontane-4,7,10,13,16,19,22,25,28,32,35-undecone
CID 122467739
(3S,6S,9S,12S,15S,18S,21S,27S,31S)-21-benzyl-3-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-7,10,12,13,19,25,27,28-octamethyl-6,9-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 170687123
(3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 122467689
(3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
CID 122467690
(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,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 122467818
(3S,6S,12S,15S,18S,21S,24S,27S,30R,34S)-18-benzyl-3-[(1R)-1-hydroxyethyl]-15-(1H-indol-3-ylmethyl)-6,7,10,13,19,25,27,28-octamethyl-12,21,24-tris(2-methylpropyl)-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 153486968
(3S,6S,9S,12S,18S,21S,24S,27S,30S,34S)-6,12,18,27-tetrabenzyl-9-[(1R)-1-hydroxyethyl]-7,13,16,22,28,30,31-heptamethyl-3,21,24-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 153487268
(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-21-benzyl-12,24-diethyl-9-[(1R)-1-hydroxyethyl]-4,13,16,18,22,25,31-heptamethyl-3,15,27-tris(2-methylpropyl)-7-(2-phenylethyl)-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 153487256
(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6-benzyl-24-[2-(2-chlorophenyl)ethyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,27,28-heptamethyl-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3,30-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 153486981

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone?
The IUPAC name of (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone (CID 170687322) is (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone.
What is the SMILES notation for (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone?
The canonical SMILES for (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone is CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C.
What is the InChIKey of (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone?
The InChIKey is FIAJWUWQXHPZBD-SGAHFLPVSA-N. The full InChI is InChI=1S/C67H103N11O13/c1-17-42(8)57-67(91)76(15)56(41(6)7)66(90)73(12)38-54(81)72-55(45(11)79)61(85)71-50(65(89)78-31-25-20-26-32-78)37-53(80)68-44(10)58(82)43(9)62(86)74(13)51(34-40(4)5)59(83)69-48(33-39(2)3)63(87)75(14)52(36-47-29-23-19-24-30-47)60(84)70-49(64(88)77(57)16)35-46-27-21-18-22-28-46/h18-19,21-24,27-30,39-45,48-52,55-57,79H,17,20,25-26,31-38H2,1-16H3,(H,68,80)(H,69,83)(H,70,84)(H,71,85)(H,72,81)/t42-,43+,44+,45+,48-,49-,50-,51-,52-,55-,56-,57-/m0/s1.
What are the key properties of (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone?
(2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone has a molecular weight of 1270.62 g/mol, XLogP of 2.48, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,14S,17S,23S,26S,30R,32R)-8,11-dibenzyl-14-[(2S)-butan-2-yl]-23-[(1R)-1-hydroxyethyl]-1,7,13,16,19,30,32-heptamethyl-2,5-bis(2-methylpropyl)-26-(piperidine-1-carbonyl)-17-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazacyclotritriacontane-3,6,9,12,15,18,21,24,28,31,33-undecone is sourced from PubChem (CID 170687322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).