2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane

C37H59NO6 — CID 144551737

About 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane

2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane (PubChem CID 144551737) has the molecular formula C37H59NO6 and a molecular weight of 613.88 g/mol. Its IUPAC name is 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane
• PubChem CID: 144551737
• Molecular Formula: C37H59NO6
• Molecular Weight: 613.88 g/mol
• Exact Mass: 613.43
• IUPAC Name: 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane
• SMILES: CC.CC12CC[C@@]34C[C@@]35CC[C@H](OC3CN(C(=O)CC6CC6)CCO3)C(C)(C)C5CCC4C1CC1OC(CC(=O)O)CCC12
• InChI: InChI=1S/C35H53NO6.C2H6/c1-32(2)27-9-8-23-25-18-26-24(7-6-22(41-26)17-30(38)39)33(25,3)12-13-34(23)20-35(27,34)11-10-28(32)42-31-19-36(14-15-40-31)29(37)16-21-4-5-21;1-2/h21-28,31H,4-20H2,1-3H3,(H,38,39);1-2H3/t22?,23?,24?,25?,26?,27?,28-,31?,33?,34-,35+;/m0./s1
• InChIKey: QFMSHQBGYBFMEF-XWFZCGBWSA-N
• XLogP: 7.06
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.88
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane?

The IUPAC name of 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane (CID 144551737) is 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane.

What is the SMILES notation for 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane?

The canonical SMILES for 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane is CC.CC12CC[C@@]34C[C@@]35CC[C@H](OC3CN(C(=O)CC6CC6)CCO3)C(C)(C)C5CCC4C1CC1OC(CC(=O)O)CCC12.

What is the InChIKey of 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane?

The InChIKey is QFMSHQBGYBFMEF-XWFZCGBWSA-N. The full InChI is InChI=1S/C35H53NO6.C2H6/c1-32(2)27-9-8-23-25-18-26-24(7-6-22(41-26)17-30(38)39)33(25,3)12-13-34(23)20-35(27,34)11-10-28(32)42-31-19-36(14-15-40-31)29(37)16-21-4-5-21;1-2/h21-28,31H,4-20H2,1-3H3,(H,38,39);1-2H3/t22?,23?,24?,25?,26?,27?,28-,31?,33?,34-,35+;/m0./s1.

What are the key properties of 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane?

2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane has a molecular weight of 613.88 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,18S,21R)-18-[4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-4,17,17-trimethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]acetic acid;ethane is sourced from PubChem (CID 144551737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).