N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide

C39H62N2O6 — CID 58469495

About N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide

N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide (PubChem CID 58469495) has the molecular formula C39H62N2O6 and a molecular weight of 654.93 g/mol. Its IUPAC name is N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide
• PubChem CID: 58469495
• Molecular Formula: C39H62N2O6
• Molecular Weight: 654.93 g/mol
• Exact Mass: 654.46
• IUPAC Name: N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide
• SMILES: CC(=O)NCC[C@H]1CC(C)C2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC5CN(C(=O)CC6CC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C
• InChI: InChI=1S/C39H62N2O6/c1-23-19-26(12-16-40-24(2)42)46-33-32(23)36(5)14-15-39-22-38(39)13-11-29(35(3,4)27(38)9-10-28(39)37(36,6)34(33)44)47-31-21-41(17-18-45-31)30(43)20-25-7-8-25/h23,25-29,31-34,44H,7-22H2,1-6H3,(H,40,42)/t23?,26-,27-,28-,29-,31?,32?,33-,34-,36+,37+,38+,39-/m0/s1
• InChIKey: KOIKCQVBNLAERV-AWJVIMPASA-N
• XLogP: 5.70
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.93
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide?

The IUPAC name of N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide (CID 58469495) is N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide.

What is the SMILES notation for N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide?

The canonical SMILES for N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide is CC(=O)NCC[C@H]1CC(C)C2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC5CN(C(=O)CC6CC6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C.

What is the InChIKey of N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide?

The InChIKey is KOIKCQVBNLAERV-AWJVIMPASA-N. The full InChI is InChI=1S/C39H62N2O6/c1-23-19-26(12-16-40-24(2)42)46-33-32(23)36(5)14-15-39-22-38(39)13-11-29(35(3,4)27(38)9-10-28(39)37(36,6)34(33)44)47-31-21-41(17-18-45-31)30(43)20-25-7-8-25/h23,25-29,31-34,44H,7-22H2,1-6H3,(H,40,42)/t23?,26-,27-,28-,29-,31?,32?,33-,34-,36+,37+,38+,39-/m0/s1.

What are the key properties of N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide?

N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide has a molecular weight of 654.93 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-18-[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]ethyl]acetamide is sourced from PubChem (CID 58469495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).