N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide

C31H48F3NO4 — CID 53467957

IUPACN-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=O)N(CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)CC(F)(F)F
InChIInChI=1S/C31H48F3NO4/c1-17-13-19(14-35(18(2)36)16-31(32,33)34)39-24-23(17)27(5)11-12-30-15-29(30)10-9-22(37)26(3,4)20(29)7-8-21(30)28(27,6)25(24)38/h17,19-25,37-38H,7-16H2,1-6H3/t17-,19?,20+,21?,22+,23+,24?,25+,27-,28-,29-,30+/m1/s1
InChIKeyKAQXFXNZFMSIPS-HKNQBZNDSA-N
MW555.72 g/mol
LogP5.57
Rot. Bonds3

About N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide

N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 53467957) has the molecular formula C31H48F3NO4 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID53467957
Molecular FormulaC31H48F3NO4
Molecular Weight555.72 g/mol
Exact Mass555.35
IUPAC NameN-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(=O)N(CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)CC(F)(F)F
InChIInChI=1S/C31H48F3NO4/c1-17-13-19(14-35(18(2)36)16-31(32,33)34)39-24-23(17)27(5)11-12-30-15-29(30)10-9-22(37)26(3,4)20(29)7-8-21(30)28(27,6)25(24)38/h17,19-25,37-38H,7-16H2,1-6H3/t17-,19?,20+,21?,22+,23+,24?,25+,27-,28-,29-,30+/m1/s1
InChIKeyKAQXFXNZFMSIPS-HKNQBZNDSA-N
XLogP5.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 53467957) is N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide is CC(=O)N(CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]21C)CC(F)(F)F.
What is the InChIKey of N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KAQXFXNZFMSIPS-HKNQBZNDSA-N. The full InChI is InChI=1S/C31H48F3NO4/c1-17-13-19(14-35(18(2)36)16-31(32,33)34)39-24-23(17)27(5)11-12-30-15-29(30)10-9-22(37)26(3,4)20(29)7-8-21(30)28(27,6)25(24)38/h17,19-25,37-38H,7-16H2,1-6H3/t17-,19?,20+,21?,22+,23+,24?,25+,27-,28-,29-,30+/m1/s1.
What are the key properties of N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide?
N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 555.72 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 53467957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).