8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

C42H72N2O7 — CID 123266083

About 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol

8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (PubChem CID 123266083) has the molecular formula C42H72N2O7 and a molecular weight of 717.04 g/mol. Its IUPAC name is 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

Molecular Properties

• Compound Name: 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• PubChem CID: 123266083
• Molecular Formula: C42H72N2O7
• Molecular Weight: 717.04 g/mol
• Exact Mass: 716.53
• IUPAC Name: 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol
• SMILES: CC(O)OC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C6CN(C(C)C)C6)CCO5)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C42H72N2O7/c1-24(2)44-20-27(21-44)43-17-18-48-32(22-43)51-31-13-14-41-23-42(41)16-15-39(9)33-25(3)19-28(36(38(7,8)47)49-26(4)45)50-34(33)35(46)40(39,10)30(42)12-11-29(41)37(31,5)6/h24-36,45-47H,11-23H2,1-10H3
• InChIKey: NGIFVQULGZCYHW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 104.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.04
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The IUPAC name of 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol (CID 123266083) is 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol.

What is the SMILES notation for 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The canonical SMILES for 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is CC(O)OC(C1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC5CN(C6CN(C(C)C)C6)CCO5)CCC45CC35CCC21C)C(C)(C)O.

What is the InChIKey of 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

The InChIKey is NGIFVQULGZCYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O7/c1-24(2)44-20-27(21-44)43-17-18-48-32(22-43)51-31-13-14-41-23-42(41)16-15-39(9)33-25(3)19-28(36(38(7,8)47)49-26(4)45)50-34(33)35(46)40(39,10)30(42)12-11-29(41)37(31,5)6/h24-36,45-47H,11-23H2,1-10H3.

What are the key properties of 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol?

8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol has a molecular weight of 717.04 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-hydroxy-1-(1-hydroxyethoxy)-2-methylpropyl]-4,6,12,17,17-pentamethyl-18-[4-(1-propan-2-ylazetidin-3-yl)morpholin-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-11-ol is sourced from PubChem (CID 123266083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).