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

C137H242N20O26S — CID 160985188

About 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

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 (PubChem CID 160985188) has the molecular formula C137H242N20O26S and a molecular weight of 2617.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160985188
• Molecular Formula: C137H242N20O26S
• Molecular Weight: 2617.62 g/mol
• Exact Mass: 2615.79
• IUPAC Name: 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
• SMILES: CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN(C)CCS(N)(=O)=O)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.CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN(C)c2ccccn2)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
• InChI: InChI=1S/C70H120N10O12.C67H122N10O14S/c1-26-50-38-58(83)61(62(84)46(14)30-32-73(18)59-29-27-28-31-71-59)80(25)70(92)60(45(12)13)79(24)69(91)55(36-43(8)9)78(23)68(90)54(35-42(6)7)77(22)64(86)48(16)72-63(85)47(15)37-56(81)52(33-40(2)3)76(21)67(89)51(44(10)11)39-57(82)53(34-41(4)5)75(20)65(87)49(17)74(19)66(50)88;1-26-48-36-56(80)58(59(81)44(14)27-28-70(18)29-30-92(68,90)91)77(25)67(89)57(43(12)13)76(24)66(88)53(34-41(8)9)75(23)65(87)52(33-40(6)7)74(22)61(83)46(16)69-60(82)45(15)35-54(78)50(31-38(2)3)73(21)64(86)49(42(10)11)37-55(79)51(32-39(4)5)72(20)62(84)47(17)71(19)63(48)85/h27-29,31,40-55,60-62,84H,26,30,32-39H2,1-25H3,(H,72,85);38-53,57-59,81H,26-37H2,1-25H3,(H,69,82)(H2,68,90,91)/t46-,47+,48+,49-,50+,51-,52-,53+,54-,55-,60-,61+,62-;44-,45+,46+,47-,48+,49-,50-,51+,52-,53-,57-,58+,59-/m11/s1
• InChIKey: TTWKIIVPMAPQAE-YDIGSRKASA-N
• XLogP: 11.46
• TPSA: 564.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 36
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2617.62
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN(C)CCS(N)(=O)=O)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.CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN(C)c2ccccn2)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 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?

The InChIKey is TTWKIIVPMAPQAE-YDIGSRKASA-N. The full InChI is InChI=1S/C70H120N10O12.C67H122N10O14S/c1-26-50-38-58(83)61(62(84)46(14)30-32-73(18)59-29-27-28-31-71-59)80(25)70(92)60(45(12)13)79(24)69(91)55(36-43(8)9)78(23)68(90)54(35-42(6)7)77(22)64(86)48(16)72-63(85)47(15)37-56(81)52(33-40(2)3)76(21)67(89)51(44(10)11)39-57(82)53(34-41(4)5)75(20)65(87)49(17)74(19)66(50)88;1-26-48-36-56(80)58(59(81)44(14)27-28-70(18)29-30-92(68,90)91)77(25)67(89)57(43(12)13)76(24)66(88)53(34-41(8)9)75(23)65(87)52(33-40(6)7)74(22)61(83)46(16)69-60(82)45(15)35-54(78)50(31-38(2)3)73(21)64(86)49(42(10)11)37-55(79)51(32-39(4)5)72(20)62(84)47(17)71(19)63(48)85/h27-29,31,40-55,60-62,84H,26,30,32-39H2,1-25H3,(H,72,85);38-53,57-59,81H,26-37H2,1-25H3,(H,69,82)(H2,68,90,91)/t46-,47+,48+,49-,50+,51-,52-,53+,54-,55-,60-,61+,62-;44-,45+,46+,47-,48+,49-,50-,51+,52-,53-,57-,58+,59-/m11/s1.

What are the key properties of 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?

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 has a molecular weight of 2617.62 g/mol, XLogP of 11.46, 36 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160985188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).