[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

C42H54F2N2O5 — CID 77429175

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-3-carboxylate
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC(=O)c5cccnc5)CCC45CC35CCC21C
InChIInChI=1S/C42H54F2N2O5/c1-24-16-30(22-46(25(2)47)21-26-17-28(43)19-29(44)18-26)50-35-34(24)39(5)13-14-42-23-41(42)12-11-33(51-37(49)27-8-7-15-45-20-27)38(3,4)31(41)9-10-32(42)40(39,6)36(35)48/h7-8,15,17-20,24,30-36,48H,9-14,16,21-23H2,1-6H3
InChIKeyJPSQBRLNIMLCOE-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-3-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-3-carboxylate (PubChem CID 77429175) 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-3-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-3-carboxylate
PubChem CID77429175
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-3-carboxylate
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC(=O)c5cccnc5)CCC45CC35CCC21C
InChIInChI=1S/C42H54F2N2O5/c1-24-16-30(22-46(25(2)47)21-26-17-28(43)19-29(44)18-26)50-35-34(24)39(5)13-14-42-23-41(42)12-11-33(51-37(49)27-8-7-15-45-20-27)38(3,4)31(41)9-10-32(42)40(39,6)36(35)48/h7-8,15,17-20,24,30-36,48H,9-14,16,21-23H2,1-6H3
InChIKeyJPSQBRLNIMLCOE-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-3-carboxylate with MolForge

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Related Compounds

Gagaminin
CID 44575627
Gagaminine
CID 6441044
1-[3,8,14,17-Tetrahydroxy-10,13-dimethyl-12-(3-phenylprop-2-enoyloxy)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl pyridine-3-carboxylate
CID 73816102
[(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
Betulin dinicotinate
CID 484937
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl pyridine-3-carboxylate
CID 44606584
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(pyridine-3-carbonyloxy)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 49797891
[(1R)-1-[(3S,8S,9R,10R,12R,13R,14R,17S)-3-benzoyloxy-8,14,17-trihydroxy-10,13-dimethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl] pyridine-3-carboxylate
CID 137635519
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-8-(pyridine-3-carbonyloxymethyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 155529520
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-(pyridine-3-carbonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CID 171342740

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-3-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-3-carboxylate (CID 77429175) 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-3-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-3-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-3-carboxylate is CC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)C(O)C1(C)C3CCC4C(C)(C)C(OC(=O)c5cccnc5)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-3-carboxylate?
The InChIKey is JPSQBRLNIMLCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54F2N2O5/c1-24-16-30(22-46(25(2)47)21-26-17-28(43)19-29(44)18-26)50-35-34(24)39(5)13-14-42-23-41(42)12-11-33(51-37(49)27-8-7-15-45-20-27)38(3,4)31(41)9-10-32(42)40(39,6)36(35)48/h7-8,15,17-20,24,30-36,48H,9-14,16,21-23H2,1-6H3.
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-3-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-3-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-3-carboxylate is sourced from PubChem (CID 77429175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).