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

C46H59N3O9 — CID 6915705

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

(3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 6915705) has the molecular formula C46H59N3O9 and a molecular weight of 797.99 g/mol. Its IUPAC name is (3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 6915705
• Molecular Formula: C46H59N3O9
• Molecular Weight: 797.99 g/mol
• Exact Mass: 797.43
• IUPAC Name: (3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CC(C)C[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C46H59N3O9/c1-29(2)25-38-41(50)47(7)36(27-33-21-15-11-16-22-33)45(54)57-40(31(5)6)43(52)49(9)37(28-34-23-17-12-18-24-34)46(55)58-39(30(3)4)42(51)48(8)35(44(53)56-38)26-32-19-13-10-14-20-32/h10-24,29-31,35-40H,25-28H2,1-9H3/t35-,36-,37+,38+,39+,40+/m0/s1
• InChIKey: BYOYAJKWOUOWBH-OYEZVYLDSA-N
• XLogP: 5.30
• TPSA: 139.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.99
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
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 (3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 6915705) is (3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

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

The canonical SMILES for (3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC(C)C[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O.

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

The InChIKey is BYOYAJKWOUOWBH-OYEZVYLDSA-N. The full InChI is InChI=1S/C46H59N3O9/c1-29(2)25-38-41(50)47(7)36(27-33-21-15-11-16-22-33)45(54)57-40(31(5)6)43(52)49(9)37(28-34-23-17-12-18-24-34)46(55)58-39(30(3)4)42(51)48(8)35(44(53)56-38)26-32-19-13-10-14-20-32/h10-24,29-31,35-40H,25-28H2,1-9H3/t35-,36-,37+,38+,39+,40+/m0/s1.

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

(3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 797.99 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15R,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 6915705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).