2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone

C36H57NO6 — CID 71287455

About 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone

2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone (PubChem CID 71287455) has the molecular formula C36H57NO6 and a molecular weight of 599.85 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone
• PubChem CID: 71287455
• Molecular Formula: C36H57NO6
• Molecular Weight: 599.85 g/mol
• Exact Mass: 599.42
• IUPAC Name: 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone
• SMILES: C[C@@H]1C[C@H](CO)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O
• InChI: InChI=1S/C36H57NO6/c1-21-16-23(19-38)42-30-29(21)33(4)12-13-36-20-35(36)11-10-26(32(2,3)24(35)8-9-25(36)34(33,5)31(30)40)43-28-18-37(14-15-41-28)27(39)17-22-6-7-22/h21-26,28-31,38,40H,6-20H2,1-5H3/t21-,23-,24+,25+,26?,28+,29+,30+,31+,33-,34-,35-,36+/m1/s1
• InChIKey: TVJCAJBRDKKGSD-UYVYIOGPSA-N
• XLogP: 5.16
• TPSA: 88.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.85
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone (CID 71287455) is 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone.

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

The canonical SMILES for 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone is C[C@@H]1C[C@H](CO)O[C@H]2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O[C@H]3CN(C(=O)CC6CC6)CCO3)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]2O.

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

The InChIKey is TVJCAJBRDKKGSD-UYVYIOGPSA-N. The full InChI is InChI=1S/C36H57NO6/c1-21-16-23(19-38)42-30-29(21)33(4)12-13-36-20-35(36)11-10-26(32(2,3)24(35)8-9-25(36)34(33,5)31(30)40)43-28-18-37(14-15-41-28)27(39)17-22-6-7-22/h21-26,28-31,38,40H,6-20H2,1-5H3/t21-,23-,24+,25+,26?,28+,29+,30+,31+,33-,34-,35-,36+/m1/s1.

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

2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone has a molecular weight of 599.85 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[(2S)-2-[[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11-hydroxy-8-(hydroxymethyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]morpholin-4-yl]ethanone is sourced from PubChem (CID 71287455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).