[(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate — 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-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate

[(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate (PubChem CID 160647148) has the molecular formula C73H121N9O13 and a molecular weight of 1332.82 g/mol. Its IUPAC name is [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate.

Molecular Properties

Compound Name	[(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate
PubChem CID	160647148
Molecular Formula	C73H121N9O13
Molecular Weight	1332.82 g/mol
Exact Mass	1331.91
IUPAC Name	[(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate
SMILES	CC[C@H]1CC(=O)[C@@H]([C@H](C)[C@H](C)CC=Cc2ccccn2)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](COC(C)=O)N(C)C1=O
InChI	InChI=1S/C73H121N9O13/c1-26-53-39-63(86)65(50(16)48(14)30-29-32-54-31-27-28-33-74-54)82(25)73(94)64(47(12)13)81(24)71(92)59(37-45(8)9)79(22)70(91)58(36-44(6)7)78(21)67(88)51(17)75-66(87)49(15)38-61(84)56(34-42(2)3)76(19)69(90)55(46(10)11)40-62(85)57(35-43(4)5)77(20)72(93)60(41-95-52(18)83)80(23)68(53)89/h27-29,31-33,42-51,53,55-60,64-65H,26,30,34-41H2,1-25H3,(H,75,87)/t48-,49+,50-,51+,53+,55-,56-,57+,58-,59-,60-,64-,65-/m1/s1
InChIKey	RJXXEIMUEMROON-PEIWUBIHSA-N
XLogP	8.28
TPSA	261.67 Å²
H-Bond Donors	1
H-Bond Acceptors	14
Rotatable Bonds	18
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.82
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Analyze [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate 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-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate?

The IUPAC name of [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate (CID 160647148) is [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate.

What is the SMILES notation for [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate?

The canonical SMILES for [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate is CC[C@H]1CC(=O)[C@@H]([C@H](C)[C@H](C)CC=Cc2ccccn2)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](COC(C)=O)N(C)C1=O.

What is the InChIKey of [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate?

The InChIKey is RJXXEIMUEMROON-PEIWUBIHSA-N. The full InChI is InChI=1S/C73H121N9O13/c1-26-53-39-63(86)65(50(16)48(14)30-29-32-54-31-27-28-33-74-54)82(25)73(94)64(47(12)13)81(24)71(92)59(37-45(8)9)79(22)70(91)58(36-44(6)7)78(21)67(88)51(17)75-66(87)49(15)38-61(84)56(34-42(2)3)76(19)69(90)55(46(10)11)40-62(85)57(35-43(4)5)77(20)72(93)60(41-95-52(18)83)80(23)68(53)89/h27-29,31-33,42-51,53,55-60,64-65H,26,30,34-41H2,1-25H3,(H,75,87)/t48-,49+,50-,51+,53+,55-,56-,57+,58-,59-,60-,64-,65-/m1/s1.

What are the key properties of [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate?

Where does this data come from?

All data for [(2S,5R,8R,11R,14R,17S,20R,23S,26R,29R,32S)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-14-[(2R,3R)-3-methyl-6-pyridin-2-ylhex-5-en-2-yl]-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-20-yl]methyl acetate is sourced from PubChem (CID 160647148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).