[(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

C42H54F2N2O5 — CID 123552507

IUPAC[(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
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C
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/t24-,30?,31+,32?,33+,34+,35?,36+,39-,40-,41-,42+/m1/s1
InChIKeyJPSQBRLNIMLCOE-AYKLQMHBSA-N
MW704.90 g/mol
LogP7.75
Rot. Bonds6

About [(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

[(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 (PubChem CID 123552507) has the molecular formula C42H54F2N2O5 and a molecular weight of 704.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123552507
Molecular FormulaC42H54F2N2O5
Molecular Weight704.90 g/mol
Exact Mass704.40
IUPAC Name[(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
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C
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/t24-,30?,31+,32?,33+,34+,35?,36+,39-,40-,41-,42+/m1/s1
InChIKeyJPSQBRLNIMLCOE-AYKLQMHBSA-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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)N(Cc1cc(F)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5cccnc5)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(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?
The InChIKey is JPSQBRLNIMLCOE-AYKLQMHBSA-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/t24-,30?,31+,32?,33+,34+,35?,36+,39-,40-,41-,42+/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 123552507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).