(8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

C40H70N2O6 — CID 71289397

About (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

(8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 71289397) has the molecular formula C40H70N2O6 and a molecular weight of 675.01 g/mol. Its IUPAC name is (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

Molecular Properties

• Compound Name: (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• PubChem CID: 71289397
• Molecular Formula: C40H70N2O6
• Molecular Weight: 675.01 g/mol
• Exact Mass: 674.52
• IUPAC Name: (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• SMILES: CCOC([C@H]1CC(C)C2[C@H](O1)C(O)C1(C)[C@@H]3CCC4C(C)(C)C(OC5CN(CCN(C)C)CCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C40H70N2O6/c1-11-45-34(36(5,6)44)26-22-25(2)31-32(47-26)33(43)38(8)28-13-12-27-35(3,4)29(48-30-23-42(20-21-46-30)19-18-41(9)10)14-15-39(27)24-40(28,39)17-16-37(31,38)7/h25-34,43-44H,11-24H2,1-10H3/t25?,26-,27?,28+,29?,30?,31?,32+,33?,34?,37?,38?,39?,40?/m1/s1
• InChIKey: IENGBYAPLCXCJR-YCZUSCIISA-N
• XLogP: 5.58
• TPSA: 83.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.01
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The IUPAC name of (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 71289397) is (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

What is the SMILES notation for (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The canonical SMILES for (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is CCOC([C@H]1CC(C)C2[C@H](O1)C(O)C1(C)[C@@H]3CCC4C(C)(C)C(OC5CN(CCN(C)C)CCO5)CCC45CC35CCC21C)C(C)(C)O.

What is the InChIKey of (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The InChIKey is IENGBYAPLCXCJR-YCZUSCIISA-N. The full InChI is InChI=1S/C40H70N2O6/c1-11-45-34(36(5,6)44)26-22-25(2)31-32(47-26)33(43)38(8)28-13-12-27-35(3,4)29(48-30-23-42(20-21-46-30)19-18-41(9)10)14-15-39(27)24-40(28,39)17-16-37(31,38)7/h25-34,43-44H,11-24H2,1-10H3/t25?,26-,27?,28+,29?,30?,31?,32+,33?,34?,37?,38?,39?,40?/m1/s1.

What are the key properties of (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

(8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 675.01 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10S,13R)-18-[4-[2-(dimethylamino)ethyl]morpholin-2-yl]oxy-8-(1-ethoxy-2-hydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 71289397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).