[(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate

C30H42N2O7 — CID 172640850

About [(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate

[(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate (PubChem CID 172640850) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is [(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
• PubChem CID: 172640850
• Molecular Formula: C30H42N2O7
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.30
• IUPAC Name: [(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
• SMILES: CCN1C[C@]2(OC(=O)c3ccccc3N)CCC(OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)CC(OC)[C@H]2C[C@@H]4[C@]1(O)C2OC
• InChI: InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20?,21-,22+,23?,24-,25?,27-,28+,29+,30+/m1/s1
• InChIKey: VSUODASNSRJNCP-YCIQIJIMSA-N
• XLogP: 1.85
• TPSA: 123.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate (CID 172640850) is [(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate.

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

The canonical SMILES for [(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate is CCN1C[C@]2(OC(=O)c3ccccc3N)CCC(OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)CC(OC)[C@H]2C[C@@H]4[C@]1(O)C2OC.

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

The InChIKey is VSUODASNSRJNCP-YCIQIJIMSA-N. The full InChI is InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20?,21-,22+,23?,24-,25?,27-,28+,29+,30+/m1/s1.

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

[(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate has a molecular weight of 542.67 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,5R,8S,9S,10R,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate is sourced from PubChem (CID 172640850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).