(3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C65H115N15O13 — CID 46869125

About (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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 46869125) has the molecular formula C65H115N15O13 and a molecular weight of 1314.73 g/mol. Its IUPAC name is (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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: 46869125
• Molecular Formula: C65H115N15O13
• Molecular Weight: 1314.73 g/mol
• Exact Mass: 1313.88
• IUPAC Name: (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)OCCCCn2cnnn2)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)N1C
• InChI: InChI=1S/C65H115N15O13/c1-24-26-29-42(13)55(82)54-59(86)69-46(25-2)61(88)73(17)35-50(81)77(21)53(45(16)93-31-28-27-30-80-36-66-71-72-80)58(85)70-51(40(9)10)64(91)74(18)47(32-37(3)4)57(84)67-43(14)56(83)68-44(15)60(87)75(19)48(33-38(5)6)62(89)76(20)49(34-39(7)8)63(90)78(22)52(41(11)12)65(92)79(54)23/h24,26,36-49,51-55,82H,25,27-35H2,1-23H3,(H,67,84)(H,68,83)(H,69,86)(H,70,85)/b26-24+/t42-,43+,44+,45-,46+,47-,48+,49-,51+,52+,53+,54+,55-/m1/s1
• InChIKey: MWIGOOBVJCTXAG-AVJKDNLLSA-N
• XLogP: 2.09
• TPSA: 331.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1314.73
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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 46869125) is (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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 C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)OCCCCn2cnnn2)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)N1C.

What is the InChIKey of (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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 MWIGOOBVJCTXAG-AVJKDNLLSA-N. The full InChI is InChI=1S/C65H115N15O13/c1-24-26-29-42(13)55(82)54-59(86)69-46(25-2)61(88)73(17)35-50(81)77(21)53(45(16)93-31-28-27-30-80-36-66-71-72-80)58(85)70-51(40(9)10)64(91)74(18)47(32-37(3)4)57(84)67-43(14)56(83)68-44(15)60(87)75(19)48(33-38(5)6)62(89)76(20)49(34-39(7)8)63(90)78(22)52(41(11)12)65(92)79(54)23/h24,26,36-49,51-55,82H,25,27-35H2,1-23H3,(H,67,84)(H,68,83)(H,69,86)(H,70,85)/b26-24+/t42-,43+,44+,45-,46+,47-,48+,49-,51+,52+,53+,54+,55-/m1/s1.

What are the key properties of (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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 1314.73 g/mol, XLogP of 2.09, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-24-[(1R)-1-[4-(tetrazol-1-yl)butoxy]ethyl]-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 46869125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).