(3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C64H114N12O14 — CID 46869331

About (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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 46869331) has the molecular formula C64H114N12O14 and a molecular weight of 1275.69 g/mol. Its IUPAC name is (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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: 46869331
• Molecular Formula: C64H114N12O14
• Molecular Weight: 1275.69 g/mol
• Exact Mass: 1274.86
• IUPAC Name: (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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)OCCC/C=N/O)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/C64H114N12O14/c1-24-26-29-41(13)54(78)53-58(82)68-45(25-2)60(84)70(17)35-49(77)74(21)52(44(16)90-31-28-27-30-65-89)57(81)69-50(39(9)10)63(87)71(18)46(32-36(3)4)56(80)66-42(14)55(79)67-43(15)59(83)72(19)47(33-37(5)6)61(85)73(20)48(34-38(7)8)62(86)75(22)51(40(11)12)64(88)76(53)23/h24,26,30,36-48,50-54,78,89H,25,27-29,31-35H2,1-23H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/b26-24+,65-30+/t41-,42+,43+,44-,45+,46-,47+,48-,50+,51+,52+,53+,54-/m1/s1
• InChIKey: MYIDLGKKKBWPEK-YHKFKXBLSA-N
• XLogP: 2.87
• TPSA: 320.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.69
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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 46869331) is (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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)OCCC/C=N/O)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-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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 MYIDLGKKKBWPEK-YHKFKXBLSA-N. The full InChI is InChI=1S/C64H114N12O14/c1-24-26-29-41(13)54(78)53-58(82)68-45(25-2)60(84)70(17)35-49(77)74(21)52(44(16)90-31-28-27-30-65-89)57(81)69-50(39(9)10)63(87)71(18)46(32-36(3)4)56(80)66-42(14)55(79)67-43(15)59(83)72(19)47(33-37(5)6)61(85)73(20)48(34-38(7)8)62(86)75(22)51(40(11)12)64(88)76(53)23/h24,26,30,36-48,50-54,78,89H,25,27-29,31-35H2,1-23H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/b26-24+,65-30+/t41-,42+,43+,44-,45+,46-,47+,48-,50+,51+,52+,53+,54-/m1/s1.

What are the key properties of (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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 1275.69 g/mol, XLogP of 2.87, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,15S,18R,21S,24S,30S,33S)-30-ethyl-24-[(1R)-1-[(4E)-4-hydroxyiminobutoxy]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)-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 46869331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).