[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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

C41H53F2N3O5 — CID 163945897

IUPAC[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C41H53F2N3O5/c1-23-16-28(21-46(24(2)47)20-25-17-26(42)19-27(43)18-25)50-34-33(23)38(5)13-14-40-22-39(40)12-11-32(51-36(49)29-8-6-7-15-45-29)37(3,4)30(39)9-10-31(40)41(38,44)35(34)48/h6-8,15,17-19,23,28,30-35,48H,9-14,16,20-22,44H2,1-5H3/t23-,28?,30+,31?,32+,33+,34?,35+,38-,39-,40+,41+/m1/s1
InChIKeyRVANLGMAPUPYFL-PFMZHDBDSA-N
MW705.89 g/mol
LogP6.44
Rot. Bonds6

About [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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

[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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 (PubChem CID 163945897) has the molecular formula C41H53F2N3O5 and a molecular weight of 705.89 g/mol. Its IUPAC name is [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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.

Molecular Properties

Compound Name[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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
PubChem CID163945897
Molecular FormulaC41H53F2N3O5
Molecular Weight705.89 g/mol
Exact Mass705.40
IUPAC Name[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C41H53F2N3O5/c1-23-16-28(21-46(24(2)47)20-25-17-26(42)19-27(43)18-25)50-34-33(23)38(5)13-14-40-22-39(40)12-11-32(51-36(49)29-8-6-7-15-45-29)37(3,4)30(39)9-10-31(40)41(38,44)35(34)48/h6-8,15,17-19,23,28,30-35,48H,9-14,16,20-22,44H2,1-5H3/t23-,28?,30+,31?,32+,33+,34?,35+,38-,39-,40+,41+/m1/s1
InChIKeyRVANLGMAPUPYFL-PFMZHDBDSA-N
XLogP6.44
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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?
The IUPAC name of [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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 163945897) is [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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.
What is the SMILES notation for [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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?
The canonical SMILES for [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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 is CC(=O)N(Cc1cc(F)cc(F)c1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(N)C3CC[C@H]4C(C)(C)[C@@H](OC(=O)c5ccccn5)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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?
The InChIKey is RVANLGMAPUPYFL-PFMZHDBDSA-N. The full InChI is InChI=1S/C41H53F2N3O5/c1-23-16-28(21-46(24(2)47)20-25-17-26(42)19-27(43)18-25)50-34-33(23)38(5)13-14-40-22-39(40)12-11-32(51-36(49)29-8-6-7-15-45-29)37(3,4)30(39)9-10-31(40)41(38,44)35(34)48/h6-8,15,17-19,23,28,30-35,48H,9-14,16,20-22,44H2,1-5H3/t23-,28?,30+,31?,32+,33+,34?,35+,38-,39-,40+,41+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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?
[(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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 has a molecular weight of 705.89 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,11R,12R,16R,18S,21R)-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 is sourced from PubChem (CID 163945897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).