N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide

C28H47NO5S — CID 158142992

IUPACN-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide
SMILESC[C@@H]1CC(CNS(C)(=O)=O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C28H47NO5S/c1-16-13-17(14-29-35(6,32)33)34-22-21(16)25(4)11-12-28-15-27(28)10-9-20(30)24(2,3)18(27)7-8-19(28)26(25,5)23(22)31/h16-23,29-31H,7-15H2,1-6H3/t16-,17?,18+,19?,20?,21+,22?,23+,25-,26-,27-,28+/m1/s1
InChIKeyVBNZYPZJJALMHZ-HFCHDRJVSA-N
MW509.75 g/mol
LogP3.71
Rot. Bonds3

About N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide

N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide (PubChem CID 158142992) has the molecular formula C28H47NO5S and a molecular weight of 509.75 g/mol. Its IUPAC name is N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide.

Molecular Properties

Compound NameN-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide
PubChem CID158142992
Molecular FormulaC28H47NO5S
Molecular Weight509.75 g/mol
Exact Mass509.32
IUPAC NameN-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide
SMILESC[C@@H]1CC(CNS(C)(=O)=O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O
InChIInChI=1S/C28H47NO5S/c1-16-13-17(14-29-35(6,32)33)34-22-21(16)25(4)11-12-28-15-27(28)10-9-20(30)24(2,3)18(27)7-8-19(28)26(25,5)23(22)31/h16-23,29-31H,7-15H2,1-6H3/t16-,17?,18+,19?,20?,21+,22?,23+,25-,26-,27-,28+/m1/s1
InChIKeyVBNZYPZJJALMHZ-HFCHDRJVSA-N
XLogP3.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.75
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide with MolForge

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Related Compounds

(1S,4R,5R,6R,8R,10S,11R,12S,18S,21R)-8-[(tert-butylamino)methyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58469640
N-[2-[(4R,6R,11R,12S,13R,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]ethyl]acetamide
CID 71289461
1-[[(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]-1,3,3-trimethylurea
CID 89435970
(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8-carboxylic acid
CID 71287472
N-tert-butyl-N-[[(1S,4R,5R,6R,8R,10S,11R,12S,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]-2,2-dimethylpropanamide
CID 58469658
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-(oxetan-3-yl)acetamide
CID 53468595
(1S,4R,5R,6R,11R,12S,16R,21R)-8-[(1S)-2-hydroxy-2-methyl-1-methylsulfonylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58469977
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
(4R,5S,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(1S)-1-hydroxy-2,2-dimethylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 59361383
(1S,4R,6R,8R,10S,11R,12S,13R,16R,18S)-8-(1-hydroxy-2,2-dimethylpropyl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58468728
(1S,4R,5R,6R,8R,10R,11R,12S,13R,16R,18S,21R)-8-[(1R)-1,2-dihydroxy-2-methylpropyl]-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-11,18-diol
CID 58901560
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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide?
The IUPAC name of N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide (CID 158142992) is N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide.
What is the SMILES notation for N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide?
The canonical SMILES for N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide is C[C@@H]1CC(CNS(C)(=O)=O)OC2[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CCC(O)C(C)(C)[C@@H]5CCC4[C@]1(C)[C@H]2O.
What is the InChIKey of N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide?
The InChIKey is VBNZYPZJJALMHZ-HFCHDRJVSA-N. The full InChI is InChI=1S/C28H47NO5S/c1-16-13-17(14-29-35(6,32)33)34-22-21(16)25(4)11-12-28-15-27(28)10-9-20(30)24(2,3)18(27)7-8-19(28)26(25,5)23(22)31/h16-23,29-31H,7-15H2,1-6H3/t16-,17?,18+,19?,20?,21+,22?,23+,25-,26-,27-,28+/m1/s1.
What are the key properties of N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide?
N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide has a molecular weight of 509.75 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4R,5R,6R,11R,12S,16R,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]methanesulfonamide is sourced from PubChem (CID 158142992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).