(3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C37H56N4O10 — CID 11227889

About (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 11227889) has the molecular formula C37H56N4O10 and a molecular weight of 716.87 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• PubChem CID: 11227889
• Molecular Formula: C37H56N4O10
• Molecular Weight: 716.87 g/mol
• Exact Mass: 716.40
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES: CCC(C)[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C
• InChI: InChI=1S/C37H56N4O10/c1-11-22(3)30-36(46)50-25(6)32(42)38(8)24(5)35(45)49-26(7)33(43)39(9)31(23(4)12-2)37(47)51-29(34(44)40(30)10)21-27-13-15-28(16-14-27)41-17-19-48-20-18-41/h13-16,22-26,29-31H,11-12,17-21H2,1-10H3/t22?,23?,24-,25+,26+,29+,30-,31-/m0/s1
• InChIKey: WNMLHWWLHZYZNY-XCGWBJSYSA-N
• XLogP: 2.45
• TPSA: 152.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.87
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 11227889) is (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-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,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CCC(C)[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.

What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

The InChIKey is WNMLHWWLHZYZNY-XCGWBJSYSA-N. The full InChI is InChI=1S/C37H56N4O10/c1-11-22(3)30-36(46)50-25(6)32(42)38(8)24(5)35(45)49-26(7)33(43)39(9)31(23(4)12-2)37(47)51-29(34(44)40(30)10)21-27-13-15-28(16-14-27)41-17-19-48-20-18-41/h13-16,22-26,29-31H,11-12,17-21H2,1-10H3/t22?,23?,24-,25+,26+,29+,30-,31-/m0/s1.

What are the key properties of (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?

(3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 716.87 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R,15S,18R)-3,15-di(butan-2-yl)-4,6,9,10,12,16-hexamethyl-18-[(4-morpholin-4-ylphenyl)methyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 11227889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).