[(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate

C37H53N3O10 — CID 163088575

About [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate

[(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate (PubChem CID 163088575) has the molecular formula C37H53N3O10 and a molecular weight of 699.84 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate
• PubChem CID: 163088575
• Molecular Formula: C37H53N3O10
• Molecular Weight: 699.84 g/mol
• Exact Mass: 699.37
• IUPAC Name: [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate
• SMILES: CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)[C@H](C)CC(N)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
• InChI: InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-31(42)19(2)14-26(38)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,41)(H,39,42)/t19-,21-,22-,24-,25+,27-,28+,29-,30+,33+,34+,35-,36+,37-/m1/s1
• InChIKey: NXAZXMKMGPWXII-ODJMTADCSA-N
• XLogP: 1.59
• TPSA: 179.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.84
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate?

The IUPAC name of [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate (CID 163088575) is [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate.

What is the SMILES notation for [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate?

The canonical SMILES for [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate is CCN1C[C@]2(COC(=O)c3ccccc3NC(=O)[C@H](C)CC(N)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14.

What is the InChIKey of [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate?

The InChIKey is NXAZXMKMGPWXII-ODJMTADCSA-N. The full InChI is InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-31(42)19(2)14-26(38)41)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,41)(H,39,42)/t19-,21-,22-,24-,25+,27-,28+,29-,30+,33+,34+,35-,36+,37-/m1/s1.

What are the key properties of [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate?

[(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate has a molecular weight of 699.84 g/mol, XLogP of 1.59, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5R,6R,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(2R)-4-amino-2-methyl-4-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 163088575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).