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

C31H44N2O6 — CID 163020827

IUPAC1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone
SMILESCCN1C[C@]2(OCC(=O)c3ccccc3N)CC[C@@H](OC)[C@@]34[C@@H]2C[C@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@H]4[C@@H]1[C@H]2OC
InChIInChI=1S/C31H44N2O6/c1-5-33-16-29(39-15-22(34)17-8-6-7-9-21(17)32)11-10-25(37-3)31-19-12-18-23(36-2)14-30(35,26(19)27(18)38-4)20(28(31)33)13-24(29)31/h6-9,18-20,23-28,35H,5,10-16,32H2,1-4H3/t18-,19+,20-,23+,24-,25-,26-,27+,28-,29-,30+,31-/m1/s1
InChIKeyLNLNPACYBBAULC-XYVZJUNPSA-N
MW540.70 g/mol
LogP2.77
Rot. Bonds8

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

1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone (PubChem CID 163020827) has the molecular formula C31H44N2O6 and a molecular weight of 540.70 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone.

Molecular Properties

Compound Name1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone
PubChem CID163020827
Molecular FormulaC31H44N2O6
Molecular Weight540.70 g/mol
Exact Mass540.32
IUPAC Name1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone
SMILESCCN1C[C@]2(OCC(=O)c3ccccc3N)CC[C@@H](OC)[C@@]34[C@@H]2C[C@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@H]4[C@@H]1[C@H]2OC
InChIInChI=1S/C31H44N2O6/c1-5-33-16-29(39-15-22(34)17-8-6-7-9-21(17)32)11-10-25(37-3)31-19-12-18-23(36-2)14-30(35,26(19)27(18)38-4)20(28(31)33)13-24(29)31/h6-9,18-20,23-28,35H,5,10-16,32H2,1-4H3/t18-,19+,20-,23+,24-,25-,26-,27+,28-,29-,30+,31-/m1/s1
InChIKeyLNLNPACYBBAULC-XYVZJUNPSA-N
XLogP2.77
TPSA103.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone?
The IUPAC name of 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone (CID 163020827) is 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone.
What is the SMILES notation for 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone?
The canonical SMILES for 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone is CCN1C[C@]2(OCC(=O)c3ccccc3N)CC[C@@H](OC)[C@@]34[C@@H]2C[C@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@H]4[C@@H]1[C@H]2OC.
What is the InChIKey of 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone?
The InChIKey is LNLNPACYBBAULC-XYVZJUNPSA-N. The full InChI is InChI=1S/C31H44N2O6/c1-5-33-16-29(39-15-22(34)17-8-6-7-9-21(17)32)11-10-25(37-3)31-19-12-18-23(36-2)14-30(35,26(19)27(18)38-4)20(28(31)33)13-24(29)31/h6-9,18-20,23-28,35H,5,10-16,32H2,1-4H3/t18-,19+,20-,23+,24-,25-,26-,27+,28-,29-,30+,31-/m1/s1.
What are the key properties of 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone?
1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone has a molecular weight of 540.70 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-2-[[(1S,2S,3R,4S,5R,6S,8S,9R,10R,13S,16R,17S)-11-ethyl-8-hydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]oxy]ethanone is sourced from PubChem (CID 163020827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).