(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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

C72H129N13O13 — CID 90142596

About (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 90142596) has the molecular formula C72H129N13O13 and a molecular weight of 1384.90 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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: 90142596
• Molecular Formula: C72H129N13O13
• Molecular Weight: 1384.90 g/mol
• Exact Mass: 1383.98
• IUPAC Name: (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)COCCN2CCN(C3CCC3)CC2)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/C72H129N13O13/c1-25-27-29-47(13)61(86)60-65(90)75-53(26-2)68(93)77(18)51(17)67(92)82(23)59(48(14)41-98-37-36-84-32-34-85(35-33-84)52-30-28-31-52)64(89)76-57(45(9)10)71(96)78(19)54(38-42(3)4)63(88)73-49(15)62(87)74-50(16)66(91)79(20)55(39-43(5)6)69(94)80(21)56(40-44(7)8)70(95)81(22)58(46(11)12)72(97)83(60)24/h25,27,42-61,86H,26,28-41H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/b27-25+/t47-,48-,49+,50-,51-,53+,54+,55+,56+,57+,58+,59+,60+,61-/m1/s1
• InChIKey: JNXWIAJUXNWXTG-OXUFTRPDSA-N
• XLogP: 3.43
• TPSA: 294.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1384.90
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
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 (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 90142596) is (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)COCCN2CCN(C3CCC3)CC2)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,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 JNXWIAJUXNWXTG-OXUFTRPDSA-N. The full InChI is InChI=1S/C72H129N13O13/c1-25-27-29-47(13)61(86)60-65(90)75-53(26-2)68(93)77(18)51(17)67(92)82(23)59(48(14)41-98-37-36-84-32-34-85(35-33-84)52-30-28-31-52)64(89)76-57(45(9)10)71(96)78(19)54(38-42(3)4)63(88)73-49(15)62(87)74-50(16)66(91)79(20)55(39-43(5)6)69(94)80(21)56(40-44(7)8)70(95)81(22)58(46(11)12)72(97)83(60)24/h25,27,42-61,86H,26,28-41H2,1-24H3,(H,73,88)(H,74,87)(H,75,90)(H,76,89)/b27-25+/t47-,48-,49+,50-,51-,53+,54+,55+,56+,57+,58+,59+,60+,61-/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 1384.90 g/mol, XLogP of 3.43, 20 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,18S,21S,24S,27R,30S,33S)-24-[(2S)-1-[2-(4-cyclobutylpiperazin-1-yl)ethoxy]propan-2-yl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-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 90142596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).