benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate

C42H56N2O5 — CID 118724408

About benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate

benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate (PubChem CID 118724408) has the molecular formula C42H56N2O5 and a molecular weight of 668.92 g/mol. Its IUPAC name is benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate
• PubChem CID: 118724408
• Molecular Formula: C42H56N2O5
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.42
• IUPAC Name: benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cn(C(C)=O)nc6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H56N2O5/c1-26(2)31-16-19-42(37(47)48-24-29-12-10-9-11-13-29)21-20-40(7)32(35(31)42)14-15-34-38(5)22-30-23-44(27(3)45)43-36(30)39(6,25-49-28(4)46)33(38)17-18-41(34,40)8/h9-13,23,31-35H,1,14-22,24-25H2,2-8H3/t31-,32+,33+,34+,35+,38-,39-,40+,41+,42-/m0/s1
• InChIKey: XVDTXJPKSDHNFN-QYSVSNJJSA-N
• XLogP: 8.50
• TPSA: 87.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate?

The IUPAC name of benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate (CID 118724408) is benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate.

What is the SMILES notation for benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate?

The canonical SMILES for benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cn(C(C)=O)nc6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate?

The InChIKey is XVDTXJPKSDHNFN-QYSVSNJJSA-N. The full InChI is InChI=1S/C42H56N2O5/c1-26(2)31-16-19-42(37(47)48-24-29-12-10-9-11-13-29)21-20-40(7)32(35(31)42)14-15-34-38(5)22-30-23-44(27(3)45)43-36(30)39(6,25-49-28(4)46)33(38)17-18-41(34,40)8/h9-13,23,31-35H,1,14-22,24-25H2,2-8H3/t31-,32+,33+,34+,35+,38-,39-,40+,41+,42-/m0/s1.

What are the key properties of benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate?

benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate has a molecular weight of 668.92 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,2R,9S,10R,13R,14R,17S,20R,21R,22R)-6-acetyl-9-(acetyloxymethyl)-2,9,13,14-tetramethyl-20-prop-1-en-2-yl-6,7-diazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4,7-diene-17-carboxylate is sourced from PubChem (CID 118724408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).