[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

C42H54F2N2O5 — CID 77429339

IUPAC[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
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC(=O)c5ccncc5)CCC45CC35CCC21C
InChIInChI=1S/C42H54F2N2O5/c1-24-17-30(22-46(25(2)47)21-26-18-28(43)20-29(44)19-26)50-35-34(24)39(5)13-14-42-23-41(42)12-9-33(51-37(49)27-10-15-45-16-11-27)38(3,4)31(41)7-8-32(42)40(39,6)36(35)48/h10-11,15-16,18-20,24,30-36,48H,7-9,12-14,17,21-23H2,1-6H3
InChIKeySSQKLWNMDGNLPA-UHFFFAOYSA-N
MW704.90 g/mol
LogP7.75
Rot. Bonds6

About [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

[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 (PubChem CID 77429339) has the molecular formula C42H54F2N2O5 and a molecular weight of 704.90 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID77429339
Molecular FormulaC42H54F2N2O5
Molecular Weight704.90 g/mol
Exact Mass704.40
IUPAC Name[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
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC(=O)c5ccncc5)CCC45CC35CCC21C
InChIInChI=1S/C42H54F2N2O5/c1-24-17-30(22-46(25(2)47)21-26-18-28(43)20-29(44)19-26)50-35-34(24)39(5)13-14-42-23-41(42)12-9-33(51-37(49)27-10-15-45-16-11-27)38(3,4)31(41)7-8-32(42)40(39,6)36(35)48/h10-11,15-16,18-20,24,30-36,48H,7-9,12-14,17,21-23H2,1-6H3
InChIKeySSQKLWNMDGNLPA-UHFFFAOYSA-N
XLogP7.75
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-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 90667845
[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-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 90667846
[(1S,4R,5R,6R,8S,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-acetyloxy-2-hydroxy-2-methylpropyl]-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 90667847
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-(pyridine-4-carbonyloxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 162659171
US10323060, Example 27
CID 130352750
(2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetoxy-11-hydroxy-4,8,10,14-tetramethyl-3-(pyridine-4-carbonyloxy)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-hept-5-enoic acid
CID 166606696
[(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
[(8R,12S,13S,15R)-15-[(2R)-5-[acetyl-[(3,5-difluorophenyl)methyl]amino]-4-methoxypentan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] pyridine-4-carboxylate
CID 68246571
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC(=O)c5ccncc5)CCC45CC35CCC21C.
What is the InChIKey of [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?
The InChIKey is SSQKLWNMDGNLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F2N2O5/c1-24-17-30(22-46(25(2)47)21-26-18-28(43)20-29(44)19-26)50-35-34(24)39(5)13-14-42-23-41(42)12-9-33(51-37(49)27-10-15-45-16-11-27)38(3,4)31(41)7-8-32(42)40(39,6)36(35)48/h10-11,15-16,18-20,24,30-36,48H,7-9,12-14,17,21-23H2,1-6H3.
What are the key properties of [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?
[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 has a molecular weight of 704.90 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 77429339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).