[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate

C38H63NO7 — CID 71287708

About [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate (PubChem CID 71287708) has the molecular formula C38H63NO7 and a molecular weight of 645.92 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate
• PubChem CID: 71287708
• Molecular Formula: C38H63NO7
• Molecular Weight: 645.92 g/mol
• Exact Mass: 645.46
• IUPAC Name: [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate
• SMILES: CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@@H]5C[C@@H](O)CN5C)CCC45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C38H63NO7/c1-10-44-31(34(5,6)43)24-17-21(2)28-29(45-24)30(41)36(8)26-12-11-25-33(3,4)27(46-32(42)23-18-22(40)19-39(23)9)13-14-37(25)20-38(26,37)16-15-35(28,36)7/h21-31,40-41,43H,10-20H2,1-9H3/t21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31+,35-,36-,37?,38+/m1/s1
• InChIKey: XORXUZUJVBKQOV-LXJLFOEXSA-N
• XLogP: 4.95
• TPSA: 108.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.92
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate?

The IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate (CID 71287708) is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate?

The canonical SMILES for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate is CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)[C@@H]5C[C@@H](O)CN5C)CCC45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate?

The InChIKey is XORXUZUJVBKQOV-LXJLFOEXSA-N. The full InChI is InChI=1S/C38H63NO7/c1-10-44-31(34(5,6)43)24-17-21(2)28-29(45-24)30(41)36(8)26-12-11-25-33(3,4)27(46-32(42)23-18-22(40)19-39(23)9)13-14-37(25)20-38(26,37)16-15-35(28,36)7/h21-31,40-41,43H,10-20H2,1-9H3/t21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31+,35-,36-,37?,38+/m1/s1.

What are the key properties of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate?

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate has a molecular weight of 645.92 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S)-8-[(1S)-1-ethoxy-2-hydroxy-2-methylpropyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] (2S,4R)-4-hydroxy-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 71287708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).