(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

C71H125N9O14 — CID 162114292

About (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone

(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (PubChem CID 162114292) has the molecular formula C71H125N9O14 and a molecular weight of 1328.83 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
• PubChem CID: 162114292
• Molecular Formula: C71H125N9O14
• Molecular Weight: 1328.83 g/mol
• Exact Mass: 1327.93
• IUPAC Name: (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)C([C@H](C)COCCN2CCOCC2)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[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/C71H125N9O14/c1-25-27-28-47(13)63(84)62-64(85)72-53(26-2)68(89)73(18)51(17)66(87)78(23)61(50(16)41-94-34-31-80-29-32-93-33-30-80)59(83)40-52(45(9)10)67(88)74(19)54(35-42(3)4)58(82)38-48(14)57(81)39-49(15)65(86)75(20)55(36-43(5)6)69(90)76(21)56(37-44(7)8)70(91)77(22)60(46(11)12)71(92)79(62)24/h25,27,42-56,60-63,84H,26,28-41H2,1-24H3,(H,72,85)/b27-25+/t47-,48-,49+,50-,51-,52+,53+,54+,55+,56+,60+,61?,62+,63-/m1/s1
• InChIKey: ZGOFUDYSAGUYMQ-DDGJMMOKSA-N
• XLogP: 5.87
• TPSA: 264.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.83
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The IUPAC name of (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone (CID 162114292) is (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)C([C@H](C)COCCN2CCOCC2)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[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 (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

The InChIKey is ZGOFUDYSAGUYMQ-DDGJMMOKSA-N. The full InChI is InChI=1S/C71H125N9O14/c1-25-27-28-47(13)63(84)62-64(85)72-53(26-2)68(89)73(18)51(17)66(87)78(23)61(50(16)41-94-34-31-80-29-32-93-33-30-80)59(83)40-52(45(9)10)67(88)74(19)54(35-42(3)4)58(82)38-48(14)57(81)39-49(15)65(86)75(20)55(36-43(5)6)69(90)76(21)56(37-44(7)8)70(91)77(22)60(46(11)12)71(92)79(62)24/h25,27,42-56,60-63,84H,26,28-41H2,1-24H3,(H,72,85)/b27-25+/t47-,48-,49+,50-,51-,52+,53+,54+,55+,56+,60+,61?,62+,63-/m1/s1.

What are the key properties of (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone?

(2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone has a molecular weight of 1328.83 g/mol, XLogP of 5.87, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11S,14S,17R,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-20-[(2S)-1-(2-morpholin-4-ylethoxy)propan-2-yl]-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacontane-3,6,9,12,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 162114292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).