(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

C70H123N11O12 — CID 158125445

IUPAC(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
SMILESCC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)CC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C70H123N11O12/c1-27-50-38-58(84)61(62(85)46(14)37-59-71-28-29-81(59)31-30-73(18)19)80(26)70(93)60(45(12)13)79(25)69(92)55(35-43(8)9)78(24)68(91)54(34-42(6)7)77(23)64(87)48(16)72-63(86)47(15)36-56(82)52(32-40(2)3)76(22)67(90)51(44(10)11)39-57(83)53(33-41(4)5)75(21)65(88)49(17)74(20)66(50)89/h28-29,40-55,60-62,85H,27,30-39H2,1-26H3,(H,72,86)/t46-,47+,48+,49-,50+,51-,52-,53+,54-,55-,60-,61+,62-/m1/s1
InChIKeyIFOMPCAAMPQIJY-GQYTWVRWSA-N
MW1310.82 g/mol
LogP5.96
Rot. Bonds18

About (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 158125445) has the molecular formula C70H123N11O12 and a molecular weight of 1310.82 g/mol. Its IUPAC name is (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

Compound Name(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
PubChem CID158125445
Molecular FormulaC70H123N11O12
Molecular Weight1310.82 g/mol
Exact Mass1309.94
IUPAC Name(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
SMILESCC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)CC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O
InChIInChI=1S/C70H123N11O12/c1-27-50-38-58(84)61(62(85)46(14)37-59-71-28-29-81(59)31-30-73(18)19)80(26)70(93)60(45(12)13)79(25)69(92)55(35-43(8)9)78(24)68(91)54(34-42(6)7)77(23)64(87)48(16)72-63(86)47(15)36-56(82)52(32-40(2)3)76(22)67(90)51(44(10)11)39-57(83)53(33-41(4)5)75(21)65(88)49(17)74(20)66(50)89/h28-29,40-55,60-62,85H,27,30-39H2,1-26H3,(H,72,86)/t46-,47+,48+,49-,50+,51-,52-,53+,54-,55-,60-,61+,62-/m1/s1
InChIKeyIFOMPCAAMPQIJY-GQYTWVRWSA-N
XLogP5.96
TPSA263.77 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.82
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone with MolForge

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Related Compounds

(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl(pyridin-4-ylmethyl)amino]butyl]-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 146871637
2-[[(3R,4R)-4-[(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-4-hydroxy-3-methylbutyl]-methylamino]ethanesulfonamide;(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-[methyl(pyridin-2-yl)amino]butyl]-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 160985188
(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-4-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 157363302
(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 152987577
(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-1-hydroxy-2-methyl-6-oxohexyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 159750728
(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-(diethylamino)-2-methylbutyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-(4-methylpiperazin-1-yl)butyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-(4-methylpiperazin-1-yl)butyl]-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 158354365
(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(1R,2R,4E)-1-hydroxy-2-methylhepta-4,6-dienyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 158561621
(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-4-(3-methoxyazetidin-1-yl)-2-methylbutyl]-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone;(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-(4-methyl-1,4-diazepan-1-yl)butyl]-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 158196446
(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-20-methoxy-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 157131503
(5R,6R)-N-(1,4-dioxan-2-ylmethyl)-6-[(2S,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-8,23,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,11,26-tri(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhexanamide
CID 159360302
2-[(2R,3R)-3-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-3-hydroxy-2-methylpropyl]-1H-benzimidazole-4-carboxylic acid
CID 157183353
(2S,5R,8R,11R,14R,17S,20S,23S,26R,29R,32S)-20-[2-(diethylamino)ethylsulfanylmethyl]-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-4-morpholin-4-ylbutyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
CID 159758577

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?
The IUPAC name of (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 158125445) is (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.
What is the SMILES notation for (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?
The canonical SMILES for (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nccn2CCN(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)CC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O.
What is the InChIKey of (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?
The InChIKey is IFOMPCAAMPQIJY-GQYTWVRWSA-N. The full InChI is InChI=1S/C70H123N11O12/c1-27-50-38-58(84)61(62(85)46(14)37-59-71-28-29-81(59)31-30-73(18)19)80(26)70(93)60(45(12)13)79(25)69(92)55(35-43(8)9)78(24)68(91)54(34-42(6)7)77(23)64(87)48(16)72-63(86)47(15)36-56(82)52(32-40(2)3)76(22)67(90)51(44(10)11)39-57(83)53(33-41(4)5)75(21)65(88)49(17)74(20)66(50)89/h28-29,40-55,60-62,85H,27,30-39H2,1-26H3,(H,72,86)/t46-,47+,48+,49-,50+,51-,52-,53+,54-,55-,60-,61+,62-/m1/s1.
What are the key properties of (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?
(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone has a molecular weight of 1310.82 g/mol, XLogP of 5.96, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-14-[(1R,2R)-3-[1-[2-(dimethylamino)ethyl]imidazol-2-yl]-1-hydroxy-2-methylpropyl]-17-ethyl-2,4,7,10,13,19,20,22,28,32-decamethyl-5,8,23,29-tetrakis(2-methylpropyl)-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 158125445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).