N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide

C33H50N2O3 — CID 101280228

IUPACN-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](NC(=O)c5ccccc5)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C
InChIInChI=1S/C33H50N2O3/c1-21(35(5)6)27-23(37)18-31(4)25-13-12-24-29(2,20-36)26(34-28(38)22-10-8-7-9-11-22)14-15-32(24)19-33(25,32)17-16-30(27,31)3/h7-11,21,23-27,36-37H,12-20H2,1-6H3,(H,34,38)/t21-,23+,24-,25-,26-,27-,29+,30+,31-,32+,33-/m0/s1
InChIKeyFTHZYAMPYHOOTQ-RZLDTGGBSA-N
MW522.77 g/mol
LogP5.12
Rot. Bonds5

About N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide

N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide (PubChem CID 101280228) has the molecular formula C33H50N2O3 and a molecular weight of 522.77 g/mol. Its IUPAC name is N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide.

Molecular Properties

Compound NameN-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide
PubChem CID101280228
Molecular FormulaC33H50N2O3
Molecular Weight522.77 g/mol
Exact Mass522.38
IUPAC NameN-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](NC(=O)c5ccccc5)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C
InChIInChI=1S/C33H50N2O3/c1-21(35(5)6)27-23(37)18-31(4)25-13-12-24-29(2,20-36)26(34-28(38)22-10-8-7-9-11-22)14-15-32(24)19-33(25,32)17-16-30(27,31)3/h7-11,21,23-27,36-37H,12-20H2,1-6H3,(H,34,38)/t21-,23+,24-,25-,26-,27-,29+,30+,31-,32+,33-/m0/s1
InChIKeyFTHZYAMPYHOOTQ-RZLDTGGBSA-N
XLogP5.12
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide?
The IUPAC name of N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide (CID 101280228) is N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide.
What is the SMILES notation for N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide?
The canonical SMILES for N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide is C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](NC(=O)c5ccccc5)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C.
What is the InChIKey of N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide?
The InChIKey is FTHZYAMPYHOOTQ-RZLDTGGBSA-N. The full InChI is InChI=1S/C33H50N2O3/c1-21(35(5)6)27-23(37)18-31(4)25-13-12-24-29(2,20-36)26(34-28(38)22-10-8-7-9-11-22)14-15-32(24)19-33(25,32)17-16-30(27,31)3/h7-11,21,23-27,36-37H,12-20H2,1-6H3,(H,34,38)/t21-,23+,24-,25-,26-,27-,29+,30+,31-,32+,33-/m0/s1.
What are the key properties of N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide?
N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide has a molecular weight of 522.77 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide is sourced from PubChem (CID 101280228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).