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

C68H127N11O13Si — CID 161317098

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

(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 161317098) has the molecular formula C68H127N11O13Si and a molecular weight of 1334.91 g/mol. Its IUPAC name is (3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 161317098
• Molecular Formula: C68H127N11O13Si
• Molecular Weight: 1334.91 g/mol
• Exact Mass: 1333.94
• IUPAC Name: (3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO)C(=O)N[C@H](CC)C(=O)N1C
• InChI: InChI=1S/C68H127N11O13Si/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/h38-56,80H,30-37H2,1-29H3,(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: SYNGAKKAYAJIJK-DTMQXZEDSA-N
• XLogP: 5.49
• TPSA: 288.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.91
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 161317098) is (3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

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

The canonical SMILES for (3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CCO)C(=O)N[C@H](CC)C(=O)N1C.

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

The InChIKey is SYNGAKKAYAJIJK-DTMQXZEDSA-N. The full InChI is InChI=1S/C68H127N11O13Si/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/h38-56,80H,30-37H2,1-29H3,(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,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1334.91 g/mol, XLogP of 5.49, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12R,15R,18R,21R,24S,27R,30R,33R)-33-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-methylbutyl]-27,30-diethyl-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 161317098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).