N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide

C33H50N2O2 — CID 163068853

IUPACN-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide
SMILESCN[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)c5ccccc5)[C@H](O)C[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C33H50N2O2/c1-21(34-6)23-15-16-31(5)26-14-13-25-29(2,3)27(35(7)28(37)22-11-9-8-10-12-22)24(36)19-33(25)20-32(26,33)18-17-30(23,31)4/h8-12,21,23-27,34,36H,13-20H2,1-7H3/t21-,23+,24+,25-,26-,27-,30+,31-,32-,33+/m0/s1
InChIKeyDWELWHXSAQDFLO-NPUYFIEYSA-N
MW506.78 g/mol
LogP6.14
Rot. Bonds4

About N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide

N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide (PubChem CID 163068853) has the molecular formula C33H50N2O2 and a molecular weight of 506.78 g/mol. Its IUPAC name is N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide
PubChem CID163068853
Molecular FormulaC33H50N2O2
Molecular Weight506.78 g/mol
Exact Mass506.39
IUPAC NameN-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide
SMILESCN[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)c5ccccc5)[C@H](O)C[C@@]45C[C@@]35CC[C@]12C
InChIInChI=1S/C33H50N2O2/c1-21(34-6)23-15-16-31(5)26-14-13-25-29(2,3)27(35(7)28(37)22-11-9-8-10-12-22)24(36)19-33(25)20-32(26,33)18-17-30(23,31)4/h8-12,21,23-27,34,36H,13-20H2,1-7H3/t21-,23+,24+,25-,26-,27-,30+,31-,32-,33+/m0/s1
InChIKeyDWELWHXSAQDFLO-NPUYFIEYSA-N
XLogP6.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide?
The IUPAC name of N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide (CID 163068853) is N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide.
What is the SMILES notation for N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide?
The canonical SMILES for N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide is CN[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C(=O)c5ccccc5)[C@H](O)C[C@@]45C[C@@]35CC[C@]12C.
What is the InChIKey of N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide?
The InChIKey is DWELWHXSAQDFLO-NPUYFIEYSA-N. The full InChI is InChI=1S/C33H50N2O2/c1-21(34-6)23-15-16-31(5)26-14-13-25-29(2,3)27(35(7)28(37)22-11-9-8-10-12-22)24(36)19-33(25)20-32(26,33)18-17-30(23,31)4/h8-12,21,23-27,34,36H,13-20H2,1-7H3/t21-,23+,24+,25-,26-,27-,30+,31-,32-,33+/m0/s1.
What are the key properties of N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide?
N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide has a molecular weight of 506.78 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,5R,6R,8R,11S,12S,15S,16R)-5-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylbenzamide is sourced from PubChem (CID 163068853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).