(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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

C209H355N27O36 — CID 159932487

IUPAC(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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
SMILESCC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCCc2ccccn2)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)CCCc2ccccn2)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)CN(C)C1=O.CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc2)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)CN(C)C1=O
InChIInChI=1S/C71H121N9O12.2C69H117N9O12/c1-25-51-39-60(83)62(63(84)47(14)30-26-27-31-52-32-28-29-33-72-52)80(24)71(92)61(46(12)13)79(23)70(91)57(37-44(8)9)78(22)69(90)56(36-43(6)7)77(21)65(86)49(16)73-64(85)48(15)38-58(81)54(34-41(2)3)76(20)68(89)53(45(10)11)40-59(82)55(35-42(4)5)75(19)66(87)50(17)74(18)67(51)88;1-24-49-37-58(81)61(62(83)46(14)28-27-30-50-29-25-26-31-70-50)78(23)69(90)60(45(12)13)77(22)68(89)55(35-43(8)9)76(21)67(88)54(34-42(6)7)75(20)64(85)48(16)71-63(84)47(15)36-56(79)53(33-41(4)5)74(19)66(87)51(44(10)11)38-57(80)52(32-40(2)3)73(18)59(82)39-72(17)65(49)86;1-24-50-37-58(81)61(62(83)46(14)26-25-27-49-28-30-70-31-29-49)78(23)69(90)60(45(12)13)77(22)68(89)55(35-43(8)9)76(21)67(88)54(34-42(6)7)75(20)64(85)48(16)71-63(84)47(15)36-56(79)53(33-41(4)5)74(19)66(87)51(44(10)11)38-57(80)52(32-40(2)3)73(18)59(82)39-72(17)65(50)86/h28-29,32-33,41-51,53-57,61-63,84H,25-27,30-31,34-40H2,1-24H3,(H,73,85);25-26,29,31,40-49,51-55,60-62,83H,24,27-28,30,32-39H2,1-23H3,(H,71,84);28-31,40-48,50-55,60-62,83H,24-27,32-39H2,1-23H3,(H,71,84)/t47-,48+,49+,50-,51+,53-,54-,55+,56-,57-,61-,62+,63-;46-,47+,48+,49+,51-,52+,53-,54-,55-,60-,61+,62-;46-,47+,48+,50+,51-,52+,53-,54-,55-,60-,61+,62-/m111/s1
InChIKeyNZUYUNWWIUWQFM-ZXCXNHPASA-N
MW3822.29 g/mol
LogP21.76
Rot. Bonds52

About (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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

(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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 (PubChem CID 159932487) has the molecular formula C209H355N27O36 and a molecular weight of 3822.29 g/mol. Its IUPAC name is (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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.

Molecular Properties

Compound Name(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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
PubChem CID159932487
Molecular FormulaC209H355N27O36
Molecular Weight3822.29 g/mol
Exact Mass3819.68
IUPAC Name(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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
SMILESCC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCCc2ccccn2)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)CCCc2ccccn2)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)CN(C)C1=O.CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc2)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)CN(C)C1=O
InChIInChI=1S/C71H121N9O12.2C69H117N9O12/c1-25-51-39-60(83)62(63(84)47(14)30-26-27-31-52-32-28-29-33-72-52)80(24)71(92)61(46(12)13)79(23)70(91)57(37-44(8)9)78(22)69(90)56(36-43(6)7)77(21)65(86)49(16)73-64(85)48(15)38-58(81)54(34-41(2)3)76(20)68(89)53(45(10)11)40-59(82)55(35-42(4)5)75(19)66(87)50(17)74(18)67(51)88;1-24-49-37-58(81)61(62(83)46(14)28-27-30-50-29-25-26-31-70-50)78(23)69(90)60(45(12)13)77(22)68(89)55(35-43(8)9)76(21)67(88)54(34-42(6)7)75(20)64(85)48(16)71-63(84)47(15)36-56(79)53(33-41(4)5)74(19)66(87)51(44(10)11)38-57(80)52(32-40(2)3)73(18)59(82)39-72(17)65(49)86;1-24-50-37-58(81)61(62(83)46(14)26-25-27-49-28-30-70-31-29-49)78(23)69(90)60(45(12)13)77(22)68(89)55(35-43(8)9)76(21)67(88)54(34-42(6)7)75(20)64(85)48(16)71-63(84)47(15)36-56(79)53(33-41(4)5)74(19)66(87)51(44(10)11)38-57(80)52(32-40(2)3)73(18)59(82)39-72(17)65(50)86/h28-29,32-33,41-51,53-57,61-63,84H,25-27,30-31,34-40H2,1-24H3,(H,73,85);25-26,29,31,40-49,51-55,60-62,83H,24,27-28,30,32-39H2,1-23H3,(H,71,84);28-31,40-48,50-55,60-62,83H,24-27,32-39H2,1-23H3,(H,71,84)/t47-,48+,49+,50-,51+,53-,54-,55+,56-,57-,61-,62+,63-;46-,47+,48+,49+,51-,52+,53-,54-,55-,60-,61+,62-;46-,47+,48+,50+,51-,52+,53-,54-,55-,60-,61+,62-/m111/s1
InChIKeyNZUYUNWWIUWQFM-ZXCXNHPASA-N
XLogP21.76
TPSA766.80 Ų
H-Bond Donors6
H-Bond Acceptors39
Rotatable Bonds52
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003822.29
LogP ≤ 521.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1039

Analyze (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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?
The IUPAC name of (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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 159932487) is (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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.
What is the SMILES notation for (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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?
The canonical SMILES for (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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 is CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCCc2ccccn2)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)CCCc2ccccn2)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)CN(C)C1=O.CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc2)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)CN(C)C1=O.
What is the InChIKey of (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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?
The InChIKey is NZUYUNWWIUWQFM-ZXCXNHPASA-N. The full InChI is InChI=1S/C71H121N9O12.2C69H117N9O12/c1-25-51-39-60(83)62(63(84)47(14)30-26-27-31-52-32-28-29-33-72-52)80(24)71(92)61(46(12)13)79(23)70(91)57(37-44(8)9)78(22)69(90)56(36-43(6)7)77(21)65(86)49(16)73-64(85)48(15)38-58(81)54(34-41(2)3)76(20)68(89)53(45(10)11)40-59(82)55(35-42(4)5)75(19)66(87)50(17)74(18)67(51)88;1-24-49-37-58(81)61(62(83)46(14)28-27-30-50-29-25-26-31-70-50)78(23)69(90)60(45(12)13)77(22)68(89)55(35-43(8)9)76(21)67(88)54(34-42(6)7)75(20)64(85)48(16)71-63(84)47(15)36-56(79)53(33-41(4)5)74(19)66(87)51(44(10)11)38-57(80)52(32-40(2)3)73(18)59(82)39-72(17)65(49)86;1-24-50-37-58(81)61(62(83)46(14)26-25-27-49-28-30-70-31-29-49)78(23)69(90)60(45(12)13)77(22)68(89)55(35-43(8)9)76(21)67(88)54(34-42(6)7)75(20)64(85)48(16)71-63(84)47(15)36-56(79)53(33-41(4)5)74(19)66(87)51(44(10)11)38-57(80)52(32-40(2)3)73(18)59(82)39-72(17)65(50)86/h28-29,32-33,41-51,53-57,61-63,84H,25-27,30-31,34-40H2,1-24H3,(H,73,85);25-26,29,31,40-49,51-55,60-62,83H,24,27-28,30,32-39H2,1-23H3,(H,71,84);28-31,40-48,50-55,60-62,83H,24-27,32-39H2,1-23H3,(H,71,84)/t47-,48+,49+,50-,51+,53-,54-,55+,56-,57-,61-,62+,63-;46-,47+,48+,49+,51-,52+,53-,54-,55-,60-,61+,62-;46-,47+,48+,50+,51-,52+,53-,54-,55-,60-,61+,62-/m111/s1.
What are the key properties of (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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?
(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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 has a molecular weight of 3822.29 g/mol, XLogP of 21.76, 52 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-6-pyridin-2-ylhexyl]-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,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-2-ylpentyl]-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;(2S,5R,8R,11R,14R,17S,23S,26R,29R,32S)-17-ethyl-14-[(1R,2R)-1-hydroxy-2-methyl-5-pyridin-4-ylpentyl]-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 is sourced from PubChem (CID 159932487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).