28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone

C67H118N12O14S — CID 123382341

About 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone

28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone (PubChem CID 123382341) has the molecular formula C67H118N12O14S and a molecular weight of 1347.82 g/mol. Its IUPAC name is 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone.

Molecular Properties

• Compound Name: 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
• PubChem CID: 123382341
• Molecular Formula: C67H118N12O14S
• Molecular Weight: 1347.82 g/mol
• Exact Mass: 1346.86
• IUPAC Name: 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone
• SMILES: CC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CN1CCC(S(C)(=O)=O)CC1)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C
• InChI: InChI=1S/C67H118N12O14S/c1-25-27-28-41(11)56-55-60(83)70-48(26-2)63(86)72(17)45(15)62(85)76(21)53(42(12)36-79-31-29-47(30-32-79)94(24,91)92)59(82)71-52(40(9)10)66(89)73(18)49(33-37(3)4)58(81)68-43(13)57(80)69-44(14)61(84)74(19)50(34-38(5)6)64(87)75(20)51(35-39(7)8)65(88)77(22)54(46(16)93-56)67(90)78(55)23/h25,27,37-56H,26,28-36H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82)
• InChIKey: RKDNEZBPHRWIOX-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 305.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.82
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The IUPAC name of 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone (CID 123382341) is 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone.

What is the SMILES notation for 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The canonical SMILES for 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone is CC=CCC(C)C1OC(C)C2C(=O)N(C)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CN1CCC(S(C)(=O)=O)CC1)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N2C.

What is the InChIKey of 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

The InChIKey is RKDNEZBPHRWIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H118N12O14S/c1-25-27-28-41(11)56-55-60(83)70-48(26-2)63(86)72(17)45(15)62(85)76(21)53(42(12)36-79-31-29-47(30-32-79)94(24,91)92)59(82)71-52(40(9)10)66(89)73(18)49(33-37(3)4)58(81)68-43(13)57(80)69-44(14)61(84)74(19)50(34-38(5)6)64(87)75(20)51(35-39(7)8)65(88)77(22)54(46(16)93-56)67(90)78(55)23/h25,27,37-56H,26,28-36H2,1-24H3,(H,68,81)(H,69,80)(H,70,83)(H,71,82).

What are the key properties of 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone?

28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone has a molecular weight of 1347.82 g/mol, XLogP of 2.53, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 28-ethyl-32-hex-4-en-2-yl-2,5,8,10,13,17,23,25,26,34,36-undecamethyl-4,7,16-tris(2-methylpropyl)-22-[1-(4-methylsulfonylpiperidin-1-yl)propan-2-yl]-19-propan-2-yl-33-oxa-2,5,8,11,14,17,20,23,26,29,36-undecazabicyclo[29.3.2]hexatriacontane-3,6,9,12,15,18,21,24,27,30,35-undecone is sourced from PubChem (CID 123382341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).