(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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

C68H125N11O14Si — CID 91008515

About (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 91008515) has the molecular formula C68H125N11O14Si and a molecular weight of 1348.90 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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: 91008515
• Molecular Formula: C68H125N11O14Si
• Molecular Weight: 1348.90 g/mol
• Exact Mass: 1347.92
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(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](C[C@H](C)CO)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C68H125N11O14Si/c1-28-29-30-44(13)57(82)56-62(87)73-54(47(16)93-94(26,27)68(17,18)19)66(91)74(20)36-53(81)75(21)50(33-40(6)7)60(85)71-48(31-38(2)3)64(89)77(23)51(34-41(8)9)59(84)69-45(14)58(83)70-46(15)63(88)76(22)52(35-43(12)37-80)61(86)72-49(32-39(4)5)65(90)78(24)55(42(10)11)67(92)79(56)25/h28-29,38-52,54-57,80,82H,30-37H2,1-27H3,(H,69,84)(H,70,83)(H,71,85)(H,72,86)(H,73,87)/t43-,44+,45-,46+,47+,48-,49-,50-,51-,52-,54-,55-,56-,57+/m0/s1
• InChIKey: GXZNHKLCZBDJPT-JZZAYPPPSA-N
• XLogP: 4.29
• TPSA: 317.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.90
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 91008515) is (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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=CC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(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](C[C@H](C)CO)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 GXZNHKLCZBDJPT-JZZAYPPPSA-N. The full InChI is InChI=1S/C68H125N11O14Si/c1-28-29-30-44(13)57(82)56-62(87)73-54(47(16)93-94(26,27)68(17,18)19)66(91)74(20)36-53(81)75(21)50(33-40(6)7)60(85)71-48(31-38(2)3)64(89)77(23)51(34-41(8)9)59(84)69-45(14)58(83)70-46(15)63(88)76(22)52(35-43(12)37-80)61(86)72-49(32-39(4)5)65(90)78(24)55(42(10)11)67(92)79(56)25/h28-29,38-52,54-57,80,82H,30-37H2,1-27H3,(H,69,84)(H,70,83)(H,71,85)(H,72,86)(H,73,87)/t43-,44+,45-,46+,47+,48-,49-,50-,51-,52-,54-,55-,56-,57+/m0/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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?

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 1348.90 g/mol, XLogP of 4.29, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-33-[(1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-[(2S)-3-hydroxy-2-methylpropyl]-1,4,10,12,15,19,25,28-octamethyl-6,18,21,24-tetrakis(2-methylpropyl)-3-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 91008515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).