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]-3-hydroxypropanoic acid

C38H62N2O10 — CID 144551117

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]-3-hydroxypropanoic 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]-3-hydroxypropanoic acid (PubChem CID 144551117) has the molecular formula C38H62N2O10 and a molecular weight of 706.92 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]-3-hydroxypropanoic 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]-3-hydroxypropanoic acid
• PubChem CID: 144551117
• Molecular Formula: C38H62N2O10
• Molecular Weight: 706.92 g/mol
• Exact Mass: 706.44
• 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]-3-hydroxypropanoic 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(CO)C(=O)O)CCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C38H62N2O10/c1-20-16-23(31(34(5,6)46)48-21(2)42)49-29-28(20)35(7)12-13-37-19-36(37)11-10-26(50-27-17-40(14-15-47-27)22(18-41)32(44)45)33(3,4)24(36)8-9-25(37)38(35,39)30(29)43/h20,22-31,41,43,46H,8-19,39H2,1-7H3,(H,44,45)/t20-,22?,23?,24+,25?,26+,27+,28+,29?,30+,31+,35?,36?,37?,38+/m1/s1
• InChIKey: CFJCQQSVSCGBOX-OUPHUFCKSA-N
• XLogP: 2.68
• TPSA: 181.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.92
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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]-3-hydroxypropanoic 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]-3-hydroxypropanoic acid (CID 144551117) 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]-3-hydroxypropanoic 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]-3-hydroxypropanoic 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]-3-hydroxypropanoic 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(CO)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]-3-hydroxypropanoic acid?

The InChIKey is CFJCQQSVSCGBOX-OUPHUFCKSA-N. The full InChI is InChI=1S/C38H62N2O10/c1-20-16-23(31(34(5,6)46)48-21(2)42)49-29-28(20)35(7)12-13-37-19-36(37)11-10-26(50-27-17-40(14-15-47-27)22(18-41)32(44)45)33(3,4)24(36)8-9-25(37)38(35,39)30(29)43/h20,22-31,41,43,46H,8-19,39H2,1-7H3,(H,44,45)/t20-,22?,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]-3-hydroxypropanoic 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]-3-hydroxypropanoic acid has a molecular weight of 706.92 g/mol, XLogP of 2.68, 8 rotatable bonds, 5 hydrogen bond donors, and 11 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]-3-hydroxypropanoic acid is sourced from PubChem (CID 144551117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).