[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate

C40H64N2O7 — CID 58469195

About [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate (PubChem CID 58469195) has the molecular formula C40H64N2O7 and a molecular weight of 684.96 g/mol. Its IUPAC name is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate.

Molecular Properties

• Compound Name: [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate
• PubChem CID: 58469195
• Molecular Formula: C40H64N2O7
• Molecular Weight: 684.96 g/mol
• Exact Mass: 684.47
• IUPAC Name: [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate
• SMILES: C=C(C)[C@@H](OC(C)=O)[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](O[C@H]5CN(CC(=O)N(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C40H64N2O7/c1-23(2)33(47-25(4)43)26-19-24(3)32-34(48-26)35(45)38(8)28-12-11-27-36(5,6)29(13-14-39(27)22-40(28,39)16-15-37(32,38)7)49-31-21-42(17-18-46-31)20-30(44)41(9)10/h24,26-29,31-35,45H,1,11-22H2,2-10H3/t24-,26-,27+,28+,29+,31+,32+,33-,34+,35+,37-,38-,39-,40+/m1/s1
• InChIKey: SFZIGEWDMUHLCB-WEWFKTAZSA-N
• XLogP: 5.44
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.96
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate?

The IUPAC name of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate (CID 58469195) is [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate.

What is the SMILES notation for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate?

The canonical SMILES for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate is C=C(C)[C@@H](OC(C)=O)[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](O[C@H]5CN(CC(=O)N(C)C)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate?

The InChIKey is SFZIGEWDMUHLCB-WEWFKTAZSA-N. The full InChI is InChI=1S/C40H64N2O7/c1-23(2)33(47-25(4)43)26-19-24(3)32-34(48-26)35(45)38(8)28-12-11-27-36(5,6)29(13-14-39(27)22-40(28,39)16-15-37(32,38)7)49-31-21-42(17-18-46-31)20-30(44)41(9)10/h24,26-29,31-35,45H,1,11-22H2,2-10H3/t24-,26-,27+,28+,29+,31+,32+,33-,34+,35+,37-,38-,39-,40+/m1/s1.

What are the key properties of [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate?

[(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate has a molecular weight of 684.96 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[(2S)-4-[2-(dimethylamino)-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-methylprop-2-enyl] acetate is sourced from PubChem (CID 58469195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).