(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C75H119N9O15 — CID 172962565

About (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 172962565) has the molecular formula C75H119N9O15 and a molecular weight of 1386.82 g/mol. Its IUPAC name is (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 172962565
• Molecular Formula: C75H119N9O15
• Molecular Weight: 1386.82 g/mol
• Exact Mass: 1385.88
• IUPAC Name: (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-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]1CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCC/C=N/OCc2ccc(-c3ccno3)nc2)N(C)C(=O)CCC(=O)[C@H](CC)NC1=O
• InChI: InChI=1S/C75H119N9O15/c1-21-23-26-49(13)70(91)56-41-64(88)68(48(11)12)84(20)74(95)54(35-44(3)4)39-63(87)60(37-46(7)8)81(17)73(94)51(15)79-71(92)50(14)38-62(86)59(36-45(5)6)82(18)75(96)55(47(9)10)40-65(89)69(83(19)67(90)30-29-61(85)57(22-2)80-72(56)93)52(16)97-34-25-24-32-77-98-43-53-27-28-58(76-42-53)66-31-33-78-99-66/h21,23,27-28,31-33,42,44-52,54-57,59-60,68-70,91H,22,24-26,29-30,34-41,43H2,1-20H3,(H,79,92)(H,80,93)/b23-21+,77-32+/t49-,50-,51-,52-,54-,55+,56+,57+,59+,60+,68+,69+,70-/m1/s1
• InChIKey: TUPIFGPMAYKOSJ-YTOQBCPJSA-N
• XLogP: 9.23
• TPSA: 314.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.82
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 172962565) is (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-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]1CC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H]([C@@H](C)OCCC/C=N/OCc2ccc(-c3ccno3)nc2)N(C)C(=O)CCC(=O)[C@H](CC)NC1=O.

What is the InChIKey of (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is TUPIFGPMAYKOSJ-YTOQBCPJSA-N. The full InChI is InChI=1S/C75H119N9O15/c1-21-23-26-49(13)70(91)56-41-64(88)68(48(11)12)84(20)74(95)54(35-44(3)4)39-63(87)60(37-46(7)8)81(17)73(94)51(15)79-71(92)50(14)38-62(86)59(36-45(5)6)82(18)75(96)55(47(9)10)40-65(89)69(83(19)67(90)30-29-61(85)57(22-2)80-72(56)93)52(16)97-34-25-24-32-77-98-43-53-27-28-58(76-42-53)66-31-33-78-99-66/h21,23,27-28,31-33,42,44-52,54-57,59-60,68-70,91H,22,24-26,29-30,34-41,43H2,1-20H3,(H,79,92)(H,80,93)/b23-21+,77-32+/t49-,50-,51-,52-,54-,55+,56+,57+,59+,60+,68+,69+,70-/m1/s1.

What are the key properties of (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1386.82 g/mol, XLogP of 9.23, 23 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9S,12S,15S,21S,24S,27S,30R,33S)-21-ethyl-24-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,3,6,10,16,28-hexamethyl-9,30,33-tris(2-methylpropyl)-15-[(1R)-1-[(4E)-4-[[6-(1,2-oxazol-5-yl)-3-pyridinyl]methoxyimino]butoxy]ethyl]-12,27-di(propan-2-yl)-1,4,10,16,22,28-hexazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 172962565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).