[(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate

C₃₂H₄₆N₂O₈ — CID 98864999

About [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate

[(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate (PubChem CID 98864999) has the molecular formula C₃₂H₄₆N₂O₈ and a molecular weight of 586.73 g/mol. Its IUPAC name is [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate
• PubChem CID: 98864999
• Molecular Formula: C₃₂H₄₆N₂O₈
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.33
• IUPAC Name: [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate
• SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N)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/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19+,21+,22+,23-,24+,25+,26+,28+,29+,30-,31+,32-/m1/s1
• InChIKey: NNDHDYDFEDRMGH-DSGULREASA-N
• XLogP: 1.72
• TPSA: 132.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate?

The IUPAC name of [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate (CID 98864999) is [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate.

What is the SMILES notation for [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate?

The canonical SMILES for [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate is CCN1C[C@]2(COC(=O)c3ccccc3N)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,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate?

The InChIKey is NNDHDYDFEDRMGH-DSGULREASA-N. The full InChI is InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19+,21+,22+,23-,24+,25+,26+,28+,29+,30-,31+,32-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate?

[(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate has a molecular weight of 586.73 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,5R,6S,8R,9S,10S,13S,16S,17S,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-aminobenzoate is sourced from PubChem (CID 98864999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 98864999 — identifiers, structure, computed properties (public domain)

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