12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone

C35H63N3O9 — CID 162967426

About 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone

12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone (PubChem CID 162967426) has the molecular formula C35H63N3O9 and a molecular weight of 669.90 g/mol. Its IUPAC name is 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone
• PubChem CID: 162967426
• Molecular Formula: C35H63N3O9
• Molecular Weight: 669.90 g/mol
• Exact Mass: 669.46
• IUPAC Name: 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone
• SMILES: CCC(C)C1OC(=O)C(CC(C)C)N(C)C(O)C(C(C)C)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C1=O
• InChI: InChI=1S/C35H63N3O9/c1-16-23(12)29-32(41)38(15)26(20(6)7)35(44)46-28(22(10)11)31(40)37(14)25(19(4)5)34(43)45-27(21(8)9)30(39)36(13)24(17-18(2)3)33(42)47-29/h18-30,39H,16-17H2,1-15H3
• InChIKey: UBTDCNJVVJEHMG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 142.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.90
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone?

The IUPAC name of 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone (CID 162967426) is 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone.

What is the SMILES notation for 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone?

The canonical SMILES for 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone is CCC(C)C1OC(=O)C(CC(C)C)N(C)C(O)C(C(C)C)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C1=O.

What is the InChIKey of 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone?

The InChIKey is UBTDCNJVVJEHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H63N3O9/c1-16-23(12)29-32(41)38(15)26(20(6)7)35(44)46-28(22(10)11)31(40)37(14)25(19(4)5)34(43)45-27(21(8)9)30(39)36(13)24(17-18(2)3)33(42)47-29/h18-30,39H,16-17H2,1-15H3.

What are the key properties of 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone?

12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone has a molecular weight of 669.90 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 162967426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).