(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal — IUPAC name, SMILES, InChIKey & properties

Name: (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal

(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal (PubChem CID 140849949) has the molecular formula C68H125N11O13Si and a molecular weight of 1332.90 g/mol. Its IUPAC name is (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal.

Molecular Properties

Compound Name	(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal
PubChem CID	140849949
Molecular Formula	C68H125N11O13Si
Molecular Weight	1332.90 g/mol
Exact Mass	1331.92
IUPAC Name	(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal
SMILES	CC[C@@H]1NC(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC=O)N(C)C(=O)C(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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC)N(C)C1=O
InChI	InChI=1S/C68H125N11O13Si/c1-30-47-62(86)73(21)48(31-2)63(87)74(22)50(35-39(5)6)59(83)72-53(42(11)12)66(90)75(23)49(34-38(3)4)58(82)69-45(16)57(81)70-46(17)61(85)76(24)51(36-40(7)8)64(88)77(25)52(37-41(9)10)65(89)78(26)54(43(13)14)67(91)79(27)55(60(84)71-47)56(44(15)32-33-80)92-93(28,29)68(18,19)20/h33,38-56H,30-32,34-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t44-,45+,46-,47+,48-,49+,50+,51+,52+,53+,54?,55+,56+/m1/s1
InChIKey	WXCZKELRQFROJT-CEOIURECSA-N
XLogP	5.70
TPSA	284.87 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	18
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.90
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal?

The IUPAC name of (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal (CID 140849949) is (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal.

What is the SMILES notation for (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal?

The canonical SMILES for (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal is CC[C@@H]1NC(=O)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CC=O)N(C)C(=O)C(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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC)N(C)C1=O.

What is the InChIKey of (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal?

The InChIKey is WXCZKELRQFROJT-CEOIURECSA-N. The full InChI is InChI=1S/C68H125N11O13Si/c1-30-47-62(86)73(21)48(31-2)63(87)74(22)50(35-39(5)6)59(83)72-53(42(11)12)66(90)75(23)49(34-38(3)4)58(82)69-45(16)57(81)70-46(17)61(85)76(24)51(36-40(7)8)64(88)77(25)52(37-41(9)10)65(89)78(26)54(43(13)14)67(91)79(27)55(60(84)71-47)56(44(15)32-33-80)92-93(28,29)68(18,19)20/h33,38-56H,30-32,34-37H2,1-29H3,(H,69,82)(H,70,81)(H,71,84)(H,72,83)/t44-,45+,46-,47+,48-,49+,50+,51+,52+,53+,54?,55+,56+/m1/s1.

What are the key properties of (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal?

Where does this data come from?

All data for (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S)-5,8-diethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-3-methylbutanal is sourced from PubChem (CID 140849949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).