(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 — IUPAC name, SMILES, InChIKey & properties

Name: (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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (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

(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 (PubChem CID 146871637) has the molecular formula C71H122N10O12 and a molecular weight of 1307.81 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-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.

Molecular Properties

Compound Name	(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
PubChem CID	146871637
Molecular Formula	C71H122N10O12
Molecular Weight	1307.81 g/mol
Exact Mass	1306.92
IUPAC Name	(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
SMILES	CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN(C)Cc2ccncc2)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/C71H122N10O12/c1-26-52-38-60(84)62(63(85)47(14)29-32-74(18)40-51-27-30-72-31-28-51)81(25)71(93)61(46(12)13)80(24)70(92)57(36-44(8)9)79(23)69(91)56(35-43(6)7)78(22)65(87)49(16)73-64(86)48(15)37-58(82)54(33-41(2)3)77(21)68(90)53(45(10)11)39-59(83)55(34-42(4)5)76(20)66(88)50(17)75(19)67(52)89/h27-28,30-31,41-50,52-57,61-63,85H,26,29,32-40H2,1-25H3,(H,73,86)/t47-,48+,49+,50-,52+,53-,54-,55+,56-,57-,61-,62+,63-/m1/s1
InChIKey	SODRMPLPGARDBK-PNVRPWHQSA-N
XLogP	6.88
TPSA	258.84 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	18
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.81
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Analyze (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 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-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?

The IUPAC name of (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) is (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.

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-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?

The canonical SMILES for (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 is CC[C@H]1CC(=O)[C@@H]([C@H](O)[C@H](C)CCN(C)Cc2ccncc2)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)-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?

The InChIKey is SODRMPLPGARDBK-PNVRPWHQSA-N. The full InChI is InChI=1S/C71H122N10O12/c1-26-52-38-60(84)62(63(85)47(14)29-32-74(18)40-51-27-30-72-31-28-51)81(25)71(93)61(46(12)13)80(24)70(92)57(36-44(8)9)79(23)69(91)56(35-43(6)7)78(22)65(87)49(16)73-64(86)48(15)37-58(82)54(33-41(2)3)77(21)68(90)53(45(10)11)39-59(83)55(34-42(4)5)76(20)66(88)50(17)75(19)67(52)89/h27-28,30-31,41-50,52-57,61-63,85H,26,29,32-40H2,1-25H3,(H,73,86)/t47-,48+,49+,50-,52+,53-,54-,55+,56-,57-,61-,62+,63-/m1/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-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?

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-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 is sourced from PubChem (CID 146871637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).