(3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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

C68H120N12O14 — CID 89040457

About (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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

(3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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 89040457) has the molecular formula C68H120N12O14 and a molecular weight of 1329.78 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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: (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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: 89040457
• Molecular Formula: C68H120N12O14
• Molecular Weight: 1329.78 g/mol
• Exact Mass: 1328.90
• IUPAC Name: (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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: 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)OC/C=C/CN2CCOCC2)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/C68H120N12O14/c1-24-26-29-45(13)58(82)57-62(86)71-49(25-2)64(88)73(17)39-53(81)77(21)56(48(16)94-33-28-27-30-80-31-34-93-35-32-80)61(85)72-54(43(9)10)67(91)74(18)50(36-40(3)4)60(84)69-46(14)59(83)70-47(15)63(87)75(19)51(37-41(5)6)65(89)76(20)52(38-42(7)8)66(90)78(22)55(44(11)12)68(92)79(57)23/h24,26-28,40-52,54-58,82H,25,29-39H2,1-23H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b26-24+,28-27+/t45-,46+,47-,48-,49+,50-,51+,52+,54+,55+,56+,57-,58-/m1/s1
• InChIKey: KAUMYEYZUOTTAU-GUVQSAFVSA-N
• XLogP: 2.52
• TPSA: 300.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1329.78
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
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 (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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 (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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 89040457) is (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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 (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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 (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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 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)OC/C=C/CN2CCOCC2)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,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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 KAUMYEYZUOTTAU-GUVQSAFVSA-N. The full InChI is InChI=1S/C68H120N12O14/c1-24-26-29-45(13)58(82)57-62(86)71-49(25-2)64(88)73(17)39-53(81)77(21)56(48(16)94-33-28-27-30-80-31-34-93-35-32-80)61(85)72-54(43(9)10)67(91)74(18)50(36-40(3)4)60(84)69-46(14)59(83)70-47(15)63(87)75(19)51(37-41(5)6)65(89)76(20)52(38-42(7)8)66(90)78(22)55(44(11)12)68(92)79(57)23/h24,26-28,40-52,54-58,82H,25,29-39H2,1-23H3,(H,69,84)(H,70,83)(H,71,86)(H,72,85)/b26-24+,28-27+/t45-,46+,47-,48-,49+,50-,51+,52+,54+,55+,56+,57-,58-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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?

(3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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 1329.78 g/mol, XLogP of 2.52, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18R,21S,24S,30S,33R)-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)-24-[(1R)-1-[(E)-4-morpholin-4-ylbut-2-enoxy]ethyl]-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 89040457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).