(5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone

C34H59N3O9 — CID 102402289

About (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone

(5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone (PubChem CID 102402289) has the molecular formula C34H59N3O9 and a molecular weight of 653.86 g/mol. Its IUPAC name is (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone.

Molecular Properties

• Compound Name: (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone
• PubChem CID: 102402289
• Molecular Formula: C34H59N3O9
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.43
• IUPAC Name: (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone
• SMILES: CC(C)CC1OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)OC1=O
• InChI: InChI=1S/C34H59N3O9/c1-17(2)14-23-32(41)44-25(16-19(5)6)34(43)46-28(22(11)12)31(40)37(13)24(15-18(3)4)33(42)45-27(21(9)10)30(39)36-26(20(7)8)29(38)35-23/h17-28H,14-16H2,1-13H3,(H,35,38)(H,36,39)/t23-,24+,25?,26-,27+,28+/m1/s1
• InChIKey: WDNGHMADKZYJCM-NGBWTVKRSA-N
• XLogP: 3.64
• TPSA: 157.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone?

The IUPAC name of (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone (CID 102402289) is (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone.

What is the SMILES notation for (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone?

The canonical SMILES for (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone is CC(C)CC1OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)OC1=O.

What is the InChIKey of (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone?

The InChIKey is WDNGHMADKZYJCM-NGBWTVKRSA-N. The full InChI is InChI=1S/C34H59N3O9/c1-17(2)14-23-32(41)44-25(16-19(5)6)34(43)46-28(22(11)12)31(40)37(13)24(15-18(3)4)33(42)45-27(21(9)10)30(39)36-26(20(7)8)29(38)35-23/h17-28H,14-16H2,1-13H3,(H,35,38)(H,36,39)/t23-,24+,25?,26-,27+,28+/m1/s1.

What are the key properties of (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone?

(5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone has a molecular weight of 653.86 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,11S,14R,17R)-7-methyl-2,8,17-tris(2-methylpropyl)-5,11,14-tri(propan-2-yl)-1,4,10-trioxa-7,13,16-triazacyclooctadecane-3,6,9,12,15,18-hexone is sourced from PubChem (CID 102402289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).