(3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone

C59H87N9O9 — CID 54578040

About (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone

(3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone (PubChem CID 54578040) has the molecular formula C59H87N9O9 and a molecular weight of 1066.40 g/mol. Its IUPAC name is (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone.

Molecular Properties

• Compound Name: (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone
• PubChem CID: 54578040
• Molecular Formula: C59H87N9O9
• Molecular Weight: 1066.40 g/mol
• Exact Mass: 1065.66
• IUPAC Name: (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N2CCN(C(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](Cc1ccccc1)C2=O
• InChI: InChI=1S/C59H87N9O9/c1-11-38(9)49-54(72)61-43(32-36(5)6)51(69)62-48(37(7)8)59(77)66-28-20-26-45(66)56(74)65-27-19-25-44(65)57(75)68-30-29-67(58(76)47(68)34-41-23-17-14-18-24-41)46(33-40-21-15-13-16-22-40)53(71)60-42(31-35(3)4)52(70)63-50(39(10)12-2)55(73)64-49/h13-18,21-24,35-39,42-50H,11-12,19-20,25-34H2,1-10H3,(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t38-,39-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: LSUUGAZUMCDOGM-AXGAKALQSA-N
• XLogP: 4.14
• TPSA: 226.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1066.40
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone?

The IUPAC name of (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone (CID 54578040) is (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone.

What is the SMILES notation for (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone?

The canonical SMILES for (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N2CCN(C(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC1=O)[C@@H](Cc1ccccc1)C2=O.

What is the InChIKey of (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone?

The InChIKey is LSUUGAZUMCDOGM-AXGAKALQSA-N. The full InChI is InChI=1S/C59H87N9O9/c1-11-38(9)49-54(72)61-43(32-36(5)6)51(69)62-48(37(7)8)59(77)66-28-20-26-45(66)56(74)65-27-19-25-44(65)57(75)68-30-29-67(58(76)47(68)34-41-23-17-14-18-24-41)46(33-40-21-15-13-16-22-40)53(71)60-42(31-35(3)4)52(70)63-50(39(10)12-2)55(73)64-49/h13-18,21-24,35-39,42-50H,11-12,19-20,25-34H2,1-10H3,(H,60,71)(H,61,72)(H,62,69)(H,63,70)(H,64,73)/t38-,39-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone?

(3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone has a molecular weight of 1066.40 g/mol, XLogP of 4.14, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,15S,18S,21S,24S,27S,30S,33S)-30,33-dibenzyl-21,24-bis[(2S)-butan-2-yl]-18,27-bis(2-methylpropyl)-15-propan-2-yl-1,7,13,16,19,22,25,28,31-nonazatetracyclo[29.2.2.03,7.09,13]pentatriacontane-2,8,14,17,20,23,26,29,32-nonone is sourced from PubChem (CID 54578040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).