[(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

C38H62N2O8 — CID 58468751

About [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 58468751) has the molecular formula C38H62N2O8 and a molecular weight of 674.92 g/mol. Its IUPAC name is [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 58468751
• Molecular Formula: C38H62N2O8
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.45
• IUPAC Name: [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H]([C@H]1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC5CN(CC(N)=O)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C38H62N2O8/c1-21-17-23(32(34(5,6)44)46-22(2)41)47-30-29(21)35(7)13-14-38-20-37(38)12-11-26(48-28-19-40(15-16-45-28)18-27(39)42)33(3,4)24(37)9-10-25(38)36(35,8)31(30)43/h21,23-26,28-32,43-44H,9-20H2,1-8H3,(H2,39,42)/t21?,23-,24+,25+,26+,28?,29?,30?,31+,32+,35-,36-,37-,38+/m1/s1
• InChIKey: LKCHCYOCVRZEJM-YTWDVPGGSA-N
• XLogP: 4.03
• TPSA: 140.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The IUPAC name of [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 58468751) is [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@@H]([C@H]1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC5CN(CC(N)=O)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The InChIKey is LKCHCYOCVRZEJM-YTWDVPGGSA-N. The full InChI is InChI=1S/C38H62N2O8/c1-21-17-23(32(34(5,6)44)46-22(2)41)47-30-29(21)35(7)13-14-38-20-37(38)12-11-26(48-28-19-40(15-16-45-28)18-27(39)42)33(3,4)24(37)9-10-25(38)36(35,8)31(30)43/h21,23-26,28-32,43-44H,9-20H2,1-8H3,(H2,39,42)/t21?,23-,24+,25+,26+,28?,29?,30?,31+,32+,35-,36-,37-,38+/m1/s1.

What are the key properties of [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

[(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 674.92 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1S,4R,6R,8R,11R,12S,13R,16R,18S,21R)-18-[4-(2-amino-2-oxoethyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 58468751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).