N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide

C36H52FNO4 — CID 77429049

IUPACN-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccccc1F)CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC21C
InChIInChI=1S/C36H52FNO4/c1-21-17-24(19-38(22(2)39)18-23-9-7-8-10-25(23)37)42-30-29(21)33(5)15-16-36-20-35(36)14-13-28(40)32(3,4)26(35)11-12-27(36)34(33,6)31(30)41/h7-10,21,24,26-31,40-41H,11-20H2,1-6H3
InChIKeyGUXGICRYAASHKJ-UHFFFAOYSA-N
MW581.81 g/mol
LogP6.35
Rot. Bonds4

About N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide

N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 77429049) has the molecular formula C36H52FNO4 and a molecular weight of 581.81 g/mol. Its IUPAC name is N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID77429049
Molecular FormulaC36H52FNO4
Molecular Weight581.81 g/mol
Exact Mass581.39
IUPAC NameN-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccccc1F)CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC21C
InChIInChI=1S/C36H52FNO4/c1-21-17-24(19-38(22(2)39)18-23-9-7-8-10-25(23)37)42-30-29(21)33(5)15-16-36-20-35(36)14-13-28(40)32(3,4)26(35)11-12-27(36)34(33,6)31(30)41/h7-10,21,24,26-31,40-41H,11-20H2,1-6H3
InChIKeyGUXGICRYAASHKJ-UHFFFAOYSA-N
XLogP6.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.81
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

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CID 58469374
CID 58469453
CID 58469453
CID 58469566
CID 58469566
CID 58469648
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CID 58469820
CID 58469820
CID 58469835
CID 58469835
CID 58469910
CID 58469910
CID 68220446
CID 68220446

Frequently Asked Questions

What is the IUPAC name of N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide (CID 77429049) is N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide is CC(=O)N(Cc1ccccc1F)CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC21C.
What is the InChIKey of N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is GUXGICRYAASHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52FNO4/c1-21-17-24(19-38(22(2)39)18-23-9-7-8-10-25(23)37)42-30-29(21)33(5)15-16-36-20-35(36)14-13-28(40)32(3,4)26(35)11-12-27(36)34(33,6)31(30)41/h7-10,21,24,26-31,40-41H,11-20H2,1-6H3.
What are the key properties of N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide?
N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 581.81 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl)methyl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 77429049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).