30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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

C67H120N12O13 — CID 123253030

About 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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

30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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 123253030) has the molecular formula C67H120N12O13 and a molecular weight of 1301.77 g/mol. Its IUPAC name is 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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: 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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: 123253030
• Molecular Formula: C67H120N12O13
• Molecular Weight: 1301.77 g/mol
• Exact Mass: 1300.91
• IUPAC Name: 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CCN2CCC(OC)C2)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
• InChI: InChI=1S/C67H120N12O13/c1-25-27-28-43(14)56(80)55-61(85)70-48(26-2)63(87)73(18)46(17)62(86)77(22)54(42(13)29-31-79-32-30-47(36-79)92-24)60(84)72-52(40(9)10)66(90)74(19)50(34-38(5)6)59(83)69-44(15)57(81)68-45(16)58(82)71-49(33-37(3)4)64(88)75(20)51(35-39(7)8)65(89)76(21)53(41(11)12)67(91)78(55)23/h25,27,37-56,80H,26,28-36H2,1-24H3,(H,68,81)(H,69,83)(H,70,85)(H,71,82)(H,72,84)
• InChIKey: ODTLQHMHUHXJOO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 300.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.77
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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 123253030) is 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N(C)C(C(C)CCN2CCC(OC)C2)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C.

What is the InChIKey of 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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 ODTLQHMHUHXJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H120N12O13/c1-25-27-28-43(14)56(80)55-61(85)70-48(26-2)63(87)73(18)46(17)62(86)77(22)54(42(13)29-31-79-32-30-47(36-79)92-24)60(84)72-52(40(9)10)66(90)74(19)50(34-38(5)6)59(83)69-44(15)57(81)68-45(16)58(82)71-49(33-37(3)4)64(88)75(20)51(35-39(7)8)65(89)76(21)53(41(11)12)67(91)78(55)23/h25,27,37-56,80H,26,28-36H2,1-24H3,(H,68,81)(H,69,83)(H,70,85)(H,71,82)(H,72,84).

What are the key properties of 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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?

30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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 1301.77 g/mol, XLogP of 3.02, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-24-[4-(3-methoxypyrrolidin-1-yl)butan-2-yl]-1,4,7,12,15,19,25,27,28-nonamethyl-6,9,18-tris(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 123253030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).