[8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate

C42H55F2N3O5 — CID 123513749

IUPAC[8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)Cc5cccnc5)CCC45CC35CCC21C
InChIInChI=1S/C42H55F2N3O5/c1-24-15-30(22-47(25(2)48)21-27-16-28(43)19-29(44)17-27)51-36-35(24)39(5)12-13-41-23-40(41)11-10-33(52-34(49)18-26-7-6-14-46-20-26)38(3,4)31(40)8-9-32(41)42(39,45)37(36)50/h6-7,14,16-17,19-20,24,30-33,35-37,50H,8-13,15,18,21-23,45H2,1-5H3
InChIKeyKBAJSOVQLIYORI-UHFFFAOYSA-N
MW719.91 g/mol
LogP6.37
Rot. Bonds7

About [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate

[8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate (PubChem CID 123513749) has the molecular formula C42H55F2N3O5 and a molecular weight of 719.91 g/mol. Its IUPAC name is [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate.

Molecular Properties

Compound Name[8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate
PubChem CID123513749
Molecular FormulaC42H55F2N3O5
Molecular Weight719.91 g/mol
Exact Mass719.41
IUPAC Name[8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)Cc5cccnc5)CCC45CC35CCC21C
InChIInChI=1S/C42H55F2N3O5/c1-24-15-30(22-47(25(2)48)21-27-16-28(43)19-29(44)17-27)51-36-35(24)39(5)12-13-41-23-40(41)11-10-33(52-34(49)18-26-7-6-14-46-20-26)38(3,4)31(40)8-9-32(41)42(39,45)37(36)50/h6-7,14,16-17,19-20,24,30-33,35-37,50H,8-13,15,18,21-23,45H2,1-5H3
InChIKeyKBAJSOVQLIYORI-UHFFFAOYSA-N
XLogP6.37
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.91
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R,6R,11R,12S,16R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate
CID 68221053
[(5R,6R,11R,12S,16R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
CID 68221186
[(5R,6R,11R,12S,16R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-2-carboxylate
CID 68221745
[(5R,6R,11R,12S,16R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-4-carboxylate
CID 68221748
[(5R,6R,11R,16R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-2-carboxylate
CID 68247014
[8-[[Acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
CID 77429175
[8-[[Acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-4-carboxylate
CID 77429339
[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3-fluoro-5-methylphenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-2-ylacetate
CID 123199228
[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate
CID 123525623
[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-3-carboxylate
CID 123552507
[8-[[Acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-2-carboxylate
CID 123605226
[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] pyridine-4-carboxylate
CID 123688008

Frequently Asked Questions

What is the IUPAC name of [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate?
The IUPAC name of [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate (CID 123513749) is [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate.
What is the SMILES notation for [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate?
The canonical SMILES for [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate is CC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)C(O)C1(N)C3CCC4C(C)(C)C(OC(=O)Cc5cccnc5)CCC45CC35CCC21C.
What is the InChIKey of [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate?
The InChIKey is KBAJSOVQLIYORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55F2N3O5/c1-24-15-30(22-47(25(2)48)21-27-16-28(43)19-29(44)17-27)51-36-35(24)39(5)12-13-41-23-40(41)11-10-33(52-34(49)18-26-7-6-14-46-20-26)38(3,4)31(40)8-9-32(41)42(39,45)37(36)50/h6-7,14,16-17,19-20,24,30-33,35-37,50H,8-13,15,18,21-23,45H2,1-5H3.
What are the key properties of [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate?
[8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate has a molecular weight of 719.91 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[acetyl-[(3,5-difluorophenyl)methyl]amino]methyl]-12-amino-11-hydroxy-4,6,17,17-tetramethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl] 2-pyridin-3-ylacetate is sourced from PubChem (CID 123513749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).