[(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate

C38H59NO8 — CID 123799095

About [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate

[(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate (PubChem CID 123799095) has the molecular formula C38H59NO8 and a molecular weight of 657.89 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate.

Molecular Properties

• Compound Name: [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate
• PubChem CID: 123799095
• Molecular Formula: C38H59NO8
• Molecular Weight: 657.89 g/mol
• Exact Mass: 657.42
• IUPAC Name: [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate
• SMILES: COC(=O)OCC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=O)CC6CC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C38H59NO8/c1-22-17-24(20-45-33(42)43-6)46-31-30(22)35(4)13-14-38-21-37(38)12-11-27(34(2,3)25(37)9-10-26(38)36(35,5)32(31)41)47-29-19-39(15-16-44-29)28(40)18-23-7-8-23/h22-27,29-32,41H,7-21H2,1-6H3/t22-,24?,25+,26?,27?,29+,30+,31?,32+,35-,36-,37-,38+/m1/s1
• InChIKey: VBJOWGQABHUGEF-FIMGKXEVSA-N
• XLogP: 5.95
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.89
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate?

The IUPAC name of [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate (CID 123799095) is [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate.

What is the SMILES notation for [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate?

The canonical SMILES for [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate is COC(=O)OCC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=O)CC6CC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate?

The InChIKey is VBJOWGQABHUGEF-FIMGKXEVSA-N. The full InChI is InChI=1S/C38H59NO8/c1-22-17-24(20-45-33(42)43-6)46-31-30(22)35(4)13-14-38-21-37(38)12-11-27(34(2,3)25(37)9-10-26(38)36(35,5)32(31)41)47-29-19-39(15-16-44-29)28(40)18-23-7-8-23/h22-27,29-32,41H,7-21H2,1-6H3/t22-,24?,25+,26?,27?,29+,30+,31?,32+,35-,36-,37-,38+/m1/s1.

What are the key properties of [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate?

[(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate has a molecular weight of 657.89 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5R,6R,11R,12S,16R,21R)-18-[(2S)-4-(2-cyclopropylacetyl)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]methyl methyl carbonate is sourced from PubChem (CID 123799095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).