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-[1-(4-fluorophenyl)ethyl]acetamide

C37H54FNO4 — CID 53467317

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-[1-(4-fluorophenyl)ethyl]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)C(C)c1ccc(F)cc1
InChIInChI=1S/C37H54FNO4/c1-21-18-26(19-39(23(3)40)22(2)24-8-10-25(38)11-9-24)43-31-30(21)34(6)16-17-37-20-36(37)15-14-29(41)33(4,5)27(36)12-13-28(37)35(34,7)32(31)42/h8-11,21-22,26-32,41-42H,12-20H2,1-7H3/t21-,22?,26?,27+,28?,29+,30+,31?,32+,34-,35-,36-,37+/m1/s1
InChIKeyCRDCOKIQFHGXBB-QCBAIBAJSA-N
MW595.84 g/mol
LogP6.91
Rot. Bonds4

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-[1-(4-fluorophenyl)ethyl]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-[1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 53467317) has the molecular formula C37H54FNO4 and a molecular weight of 595.84 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-[1-(4-fluorophenyl)ethyl]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-[1-(4-fluorophenyl)ethyl]acetamide
PubChem CID53467317
Molecular FormulaC37H54FNO4
Molecular Weight595.84 g/mol
Exact Mass595.40
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-[1-(4-fluorophenyl)ethyl]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)C(C)c1ccc(F)cc1
InChIInChI=1S/C37H54FNO4/c1-21-18-26(19-39(23(3)40)22(2)24-8-10-25(38)11-9-24)43-31-30(21)34(6)16-17-37-20-36(37)15-14-29(41)33(4,5)27(36)12-13-28(37)35(34,7)32(31)42/h8-11,21-22,26-32,41-42H,12-20H2,1-7H3/t21-,22?,26?,27+,28?,29+,30+,31?,32+,34-,35-,36-,37+/m1/s1
InChIKeyCRDCOKIQFHGXBB-QCBAIBAJSA-N
XLogP6.91
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.84
LogP ≤ 56.91
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-[1-(4-fluorophenyl)ethyl]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-[1-(4-fluorophenyl)ethyl]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-[1-(4-fluorophenyl)ethyl]acetamide (CID 53467317) 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-[1-(4-fluorophenyl)ethyl]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-[1-(4-fluorophenyl)ethyl]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-[1-(4-fluorophenyl)ethyl]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)C(C)c1ccc(F)cc1.
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-[1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is CRDCOKIQFHGXBB-QCBAIBAJSA-N. The full InChI is InChI=1S/C37H54FNO4/c1-21-18-26(19-39(23(3)40)22(2)24-8-10-25(38)11-9-24)43-31-30(21)34(6)16-17-37-20-36(37)15-14-29(41)33(4,5)27(36)12-13-28(37)35(34,7)32(31)42/h8-11,21-22,26-32,41-42H,12-20H2,1-7H3/t21-,22?,26?,27+,28?,29+,30+,31?,32+,34-,35-,36-,37+/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-[1-(4-fluorophenyl)ethyl]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-[1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 595.84 g/mol, XLogP of 6.91, 4 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-[1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 53467317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).