N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide

C33H48N2O4 — CID 163044460

IUPACN-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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@@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C33H48N2O4/c1-20(35(5)6)27-22(37)16-30(3)24-13-12-23-29(2,19-36)25(34-28(39)21-10-8-7-9-11-21)14-15-32(23)18-33(24,32)26(38)17-31(27,30)4/h7-11,20,22-25,27,36-37H,12-19H2,1-6H3,(H,34,39)/t20-,22-,23+,24+,25+,27+,29-,30+,31-,32-,33+/m1/s1
InChIKeyWKCHWHAYABLGGH-HMZGVFFESA-N
MW536.76 g/mol
LogP4.30
Rot. Bonds5

About N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide

N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide (PubChem CID 163044460) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide.

Molecular Properties

Compound NameN-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide
PubChem CID163044460
Molecular FormulaC33H48N2O4
Molecular Weight536.76 g/mol
Exact Mass536.36
IUPAC NameN-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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@@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C33H48N2O4/c1-20(35(5)6)27-22(37)16-30(3)24-13-12-23-29(2,19-36)25(34-28(39)21-10-8-7-9-11-21)14-15-32(23)18-33(24,32)26(38)17-31(27,30)4/h7-11,20,22-25,27,36-37H,12-19H2,1-6H3,(H,34,39)/t20-,22-,23+,24+,25+,27+,29-,30+,31-,32-,33+/m1/s1
InChIKeyWKCHWHAYABLGGH-HMZGVFFESA-N
XLogP4.30
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide?
The IUPAC name of N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide (CID 163044460) is N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide.
What is the SMILES notation for N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide?
The canonical SMILES for N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-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@@]35C(=O)C[C@]12C)N(C)C.
What is the InChIKey of N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide?
The InChIKey is WKCHWHAYABLGGH-HMZGVFFESA-N. The full InChI is InChI=1S/C33H48N2O4/c1-20(35(5)6)27-22(37)16-30(3)24-13-12-23-29(2,19-36)25(34-28(39)21-10-8-7-9-11-21)14-15-32(23)18-33(24,32)26(38)17-31(27,30)4/h7-11,20,22-25,27,36-37H,12-19H2,1-6H3,(H,34,39)/t20-,22-,23+,24+,25+,27+,29-,30+,31-,32-,33+/m1/s1.
What are the key properties of N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide?
N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide has a molecular weight of 536.76 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide is sourced from PubChem (CID 163044460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).