N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide

C36H52FNO4 — CID 152977062

IUPACN-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]21C
InChIInChI=1S/C36H52FNO4/c1-21-17-25(19-38(22(2)39)18-23-7-9-24(37)10-8-23)42-30-29(21)33(5)15-16-36-20-35(36)14-13-28(40)32(3,4)26(35)11-12-27(36)34(33,6)31(30)41/h7-10,21,25-31,40-41H,11-20H2,1-6H3/t21-,25?,26+,27?,28+,29+,30?,31+,33-,34-,35?,36?/m1/s1
InChIKeyUTPZALXHQOLSNF-XTXIBBKWSA-N
MW581.81 g/mol
LogP6.35
Rot. Bonds4

About N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide

N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide (PubChem CID 152977062) has the molecular formula C36H52FNO4 and a molecular weight of 581.81 g/mol. Its IUPAC name is N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide
PubChem CID152977062
Molecular FormulaC36H52FNO4
Molecular Weight581.81 g/mol
Exact Mass581.39
IUPAC NameN-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]21C
InChIInChI=1S/C36H52FNO4/c1-21-17-25(19-38(22(2)39)18-23-7-9-24(37)10-8-23)42-30-29(21)33(5)15-16-36-20-35(36)14-13-28(40)32(3,4)26(35)11-12-27(36)34(33,6)31(30)41/h7-10,21,25-31,40-41H,11-20H2,1-6H3/t21-,25?,26+,27?,28+,29+,30?,31+,33-,34-,35?,36?/m1/s1
InChIKeyUTPZALXHQOLSNF-XTXIBBKWSA-N
XLogP6.35
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.81
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide (CID 152977062) is N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide is CC(=O)N(Cc1ccc(F)cc1)CC1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]21C.
What is the InChIKey of N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is UTPZALXHQOLSNF-XTXIBBKWSA-N. The full InChI is InChI=1S/C36H52FNO4/c1-21-17-25(19-38(22(2)39)18-23-7-9-24(37)10-8-23)42-30-29(21)33(5)15-16-36-20-35(36)14-13-28(40)32(3,4)26(35)11-12-27(36)34(33,6)31(30)41/h7-10,21,25-31,40-41H,11-20H2,1-6H3/t21-,25?,26+,27?,28+,29+,30?,31+,33-,34-,35?,36?/m1/s1.
What are the key properties of N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide?
N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 581.81 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5R,6R,11R,12S,16R,18S)-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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 152977062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).