(7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione

C35H48N4O5 — CID 18502759

About (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione

(7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione (PubChem CID 18502759) has the molecular formula C35H48N4O5 and a molecular weight of 604.79 g/mol. Its IUPAC name is (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione.

Molecular Properties

• Compound Name: (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
• PubChem CID: 18502759
• Molecular Formula: C35H48N4O5
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.36
• IUPAC Name: (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
• SMILES: CC(O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCc2cccc3c2OC(CC3)CN[C@H](C2CCCCC2)C(=O)N1C
• InChI: InChI=1S/C35H48N4O5/c1-23(40)31-34(42)38-29(21-24-11-5-3-6-12-24)33(41)36-20-10-17-26-15-9-16-27-18-19-28(44-32(26)27)22-37-30(35(43)39(31)2)25-13-7-4-8-14-25/h3,5-6,9,11-12,15-16,23,25,28-31,37,40H,4,7-8,10,13-14,17-22H2,1-2H3,(H,36,41)(H,38,42)/t23?,28?,29-,30+,31-/m0/s1
• InChIKey: UIQLZPDMLLCUOS-KMEBODKKSA-N
• XLogP: 2.92
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

The IUPAC name of (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione (CID 18502759) is (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione.

What is the SMILES notation for (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

The canonical SMILES for (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione is CC(O)[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCc2cccc3c2OC(CC3)CN[C@H](C2CCCCC2)C(=O)N1C.

What is the InChIKey of (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

The InChIKey is UIQLZPDMLLCUOS-KMEBODKKSA-N. The full InChI is InChI=1S/C35H48N4O5/c1-23(40)31-34(42)38-29(21-24-11-5-3-6-12-24)33(41)36-20-10-17-26-15-9-16-27-18-19-28(44-32(26)27)22-37-30(35(43)39(31)2)25-13-7-4-8-14-25/h3,5-6,9,11-12,15-16,23,25,28-31,37,40H,4,7-8,10,13-14,17-22H2,1-2H3,(H,36,41)(H,38,42)/t23?,28?,29-,30+,31-/m0/s1.

What are the key properties of (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione?

(7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione has a molecular weight of 604.79 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10S,13R)-7-benzyl-13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione is sourced from PubChem (CID 18502759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).