[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate

C40H62F2N2O6 — CID 71287568

IUPAC[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC(F)(F)CC5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C40H62F2N2O6/c1-23(2)30(50-34(47)43-17-8-18-43)25-21-24(3)29-31(48-25)32(45)37(7)27-10-9-26-35(4,5)28(49-33(46)44-19-15-40(41,42)16-20-44)11-12-38(26)22-39(27,38)14-13-36(29,37)6/h23-32,45H,8-22H2,1-7H3/t24-,25-,26+,27+,28+,29+,30-,31+,32+,36-,37-,38-,39+/m1/s1
InChIKeyQOUXTCMZNNTUPZ-PZDHPIHZSA-N
MW704.94 g/mol
LogP7.90
Rot. Bonds4

About [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate

[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate (PubChem CID 71287568) has the molecular formula C40H62F2N2O6 and a molecular weight of 704.94 g/mol. Its IUPAC name is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate
PubChem CID71287568
Molecular FormulaC40H62F2N2O6
Molecular Weight704.94 g/mol
Exact Mass704.46
IUPAC Name[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate
SMILESCC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC(F)(F)CC5)CC[C@@]45C[C@@]35CC[C@]21C
InChIInChI=1S/C40H62F2N2O6/c1-23(2)30(50-34(47)43-17-8-18-43)25-21-24(3)29-31(48-25)32(45)37(7)27-10-9-26-35(4,5)28(49-33(46)44-19-15-40(41,42)16-20-44)11-12-38(26)22-39(27,38)14-13-36(29,37)6/h23-32,45H,8-22H2,1-7H3/t24-,25-,26+,27+,28+,29+,30-,31+,32+,36-,37-,38-,39+/m1/s1
InChIKeyQOUXTCMZNNTUPZ-PZDHPIHZSA-N
XLogP7.90
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.94
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate (CID 71287568) is [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate is CC(C)[C@@H](OC(=O)N1CCC1)[C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](OC(=O)N5CCC(F)(F)CC5)CC[C@@]45C[C@@]35CC[C@]21C.
What is the InChIKey of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate?
The InChIKey is QOUXTCMZNNTUPZ-PZDHPIHZSA-N. The full InChI is InChI=1S/C40H62F2N2O6/c1-23(2)30(50-34(47)43-17-8-18-43)25-21-24(3)29-31(48-25)32(45)37(7)27-10-9-26-35(4,5)28(49-33(46)44-19-15-40(41,42)16-20-44)11-12-38(26)22-39(27,38)14-13-36(29,37)6/h23-32,45H,8-22H2,1-7H3/t24-,25-,26+,27+,28+,29+,30-,31+,32+,36-,37-,38-,39+/m1/s1.
What are the key properties of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate?
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate has a molecular weight of 704.94 g/mol, XLogP of 7.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1R)-1-(azetidine-1-carbonyloxy)-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] 4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 71287568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).