18-[4-(cyclooctatetraenylmethyl)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

C45H69NO6 — CID 123560403

About 18-[4-(cyclooctatetraenylmethyl)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

18-[4-(cyclooctatetraenylmethyl)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 123560403) has the molecular formula C45H69NO6 and a molecular weight of 720.05 g/mol. Its IUPAC name is 18-[4-(cyclooctatetraenylmethyl)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: 18-[4-(cyclooctatetraenylmethyl)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: 123560403
• Molecular Formula: C45H69NO6
• Molecular Weight: 720.05 g/mol
• Exact Mass: 719.51
• IUPAC Name: 18-[4-(cyclooctatetraenylmethyl)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(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CC6=CC=CC=CC=C6)CCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C45H69NO6/c1-9-49-39(41(5,6)48)31-25-29(2)36-37(51-31)38(47)43(8)33-18-17-32-40(3,4)34(19-20-44(32)28-45(33,44)22-21-42(36,43)7)52-35-27-46(23-24-50-35)26-30-15-13-11-10-12-14-16-30/h10-16,29,31-39,47-48H,9,17-28H2,1-8H3
• InChIKey: VYUOUTQPGTZDKZ-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 80.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.05
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 18-[4-(cyclooctatetraenylmethyl)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 18-[4-(cyclooctatetraenylmethyl)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 123560403) is 18-[4-(cyclooctatetraenylmethyl)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 18-[4-(cyclooctatetraenylmethyl)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 18-[4-(cyclooctatetraenylmethyl)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(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(CC6=CC=CC=CC=C6)CCO5)CCC45CC35CCC21C)C(C)(C)O.

What is the InChIKey of 18-[4-(cyclooctatetraenylmethyl)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 VYUOUTQPGTZDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69NO6/c1-9-49-39(41(5,6)48)31-25-29(2)36-37(51-31)38(47)43(8)33-18-17-32-40(3,4)34(19-20-44(32)28-45(33,44)22-21-42(36,43)7)52-35-27-46(23-24-50-35)26-30-15-13-11-10-12-14-16-30/h10-16,29,31-39,47-48H,9,17-28H2,1-8H3.

What are the key properties of 18-[4-(cyclooctatetraenylmethyl)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?

18-[4-(cyclooctatetraenylmethyl)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 720.05 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(cyclooctatetraenylmethyl)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 123560403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).