2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid

C38H62N2O9 — CID 144551384

About 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid

2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid (PubChem CID 144551384) has the molecular formula C38H62N2O9 and a molecular weight of 690.92 g/mol. Its IUPAC name is 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid
• PubChem CID: 144551384
• Molecular Formula: C38H62N2O9
• Molecular Weight: 690.92 g/mol
• Exact Mass: 690.45
• IUPAC Name: 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid
• SMILES: CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C(C)C(=O)O)CCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C38H62N2O9/c1-20-17-23(31(34(6,7)45)47-22(3)41)48-29-28(20)35(8)13-14-37-19-36(37)12-11-26(49-27-18-40(15-16-46-27)21(2)32(43)44)33(4,5)24(36)9-10-25(37)38(35,39)30(29)42/h20-21,23-31,42,45H,9-19,39H2,1-8H3,(H,43,44)/t20-,21?,23?,24+,25?,26+,27+,28+,29?,30+,31+,35?,36?,37?,38+/m1/s1
• InChIKey: RSGHJADRXLFZDV-WYCAHKCQSA-N
• XLogP: 3.71
• TPSA: 161.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.92
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid?

The IUPAC name of 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid (CID 144551384) is 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid.

What is the SMILES notation for 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid?

The canonical SMILES for 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid is CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C(C)C(=O)O)CCO5)CCC45CC35CCC21C)C(C)(C)O.

What is the InChIKey of 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid?

The InChIKey is RSGHJADRXLFZDV-WYCAHKCQSA-N. The full InChI is InChI=1S/C38H62N2O9/c1-20-17-23(31(34(6,7)45)47-22(3)41)48-29-28(20)35(8)13-14-37-19-36(37)12-11-26(49-27-18-40(15-16-46-27)21(2)32(43)44)33(4,5)24(36)9-10-25(37)38(35,39)30(29)42/h20-21,23-31,42,45H,9-19,39H2,1-8H3,(H,43,44)/t20-,21?,23?,24+,25?,26+,27+,28+,29?,30+,31+,35?,36?,37?,38+/m1/s1.

What are the key properties of 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid?

2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid has a molecular weight of 690.92 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[(5R,6R,11R,12R,16R,18S)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 144551384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).