N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide

C45H64F2N2O6 — CID 58469910

IUPACN-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=O)CC6CC6)CCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C45H64F2N2O6/c1-26-17-32(23-49(27(2)50)22-29-18-30(46)21-31(47)19-29)54-39-38(26)42(5)13-14-45-25-44(45)12-11-35(41(3,4)33(44)9-10-34(45)43(42,6)40(39)52)55-37-24-48(15-16-53-37)36(51)20-28-7-8-28/h18-19,21,26,28,32-35,37-40,52H,7-17,20,22-25H2,1-6H3/t26?,32?,33-,34-,35?,37-,38?,39?,40-,42+,43+,44?,45-/m0/s1
InChIKeyAAEOUOIONLXZEO-VBPCVMOGSA-N
MW767.01 g/mol
LogP7.50
Rot. Bonds8

About N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide

N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide (PubChem CID 58469910) has the molecular formula C45H64F2N2O6 and a molecular weight of 767.01 g/mol. Its IUPAC name is N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide
PubChem CID58469910
Molecular FormulaC45H64F2N2O6
Molecular Weight767.01 g/mol
Exact Mass766.47
IUPAC NameN-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=O)CC6CC6)CCO5)CCC45C[C@@]35CC[C@]21C
InChIInChI=1S/C45H64F2N2O6/c1-26-17-32(23-49(27(2)50)22-29-18-30(46)21-31(47)19-29)54-39-38(26)42(5)13-14-45-25-44(45)12-11-35(41(3,4)33(44)9-10-34(45)43(42,6)40(39)52)55-37-24-48(15-16-53-37)36(51)20-28-7-8-28/h18-19,21,26,28,32-35,37-40,52H,7-17,20,22-25H2,1-6H3/t26?,32?,33-,34-,35?,37-,38?,39?,40-,42+,43+,44?,45-/m0/s1
InChIKeyAAEOUOIONLXZEO-VBPCVMOGSA-N
XLogP7.50
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.01
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide?
The IUPAC name of N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide (CID 58469910) is N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide?
The canonical SMILES for N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide is CC(=O)N(Cc1cc(F)cc(F)c1)CC1CC(C)C2C(O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)C(O[C@H]5CN(C(=O)CC6CC6)CCO5)CCC45C[C@@]35CC[C@]21C.
What is the InChIKey of N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide?
The InChIKey is AAEOUOIONLXZEO-VBPCVMOGSA-N. The full InChI is InChI=1S/C45H64F2N2O6/c1-26-17-32(23-49(27(2)50)22-29-18-30(46)21-31(47)19-29)54-39-38(26)42(5)13-14-45-25-44(45)12-11-35(41(3,4)33(44)9-10-34(45)43(42,6)40(39)52)55-37-24-48(15-16-53-37)36(51)20-28-7-8-28/h18-19,21,26,28,32-35,37-40,52H,7-17,20,22-25H2,1-6H3/t26?,32?,33-,34-,35?,37-,38?,39?,40-,42+,43+,44?,45-/m0/s1.
What are the key properties of N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide?
N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide has a molecular weight of 767.01 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4R,6R,11R,12S,13R,16R)-18-[(2S)-4-(2-cyclopropylacetyl)morpholin-2-yl]oxy-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]methyl]-N-[(3,5-difluorophenyl)methyl]acetamide is sourced from PubChem (CID 58469910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).