N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide

C33H54N2O4 — CID 23635619

IUPACN-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide
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/C33H54N2O4/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/h20-25,27,36-37H,7-19H2,1-6H3,(H,34,39)/t20-,22+,23-,24-,25-,27-,29-,30-,31+,32+,33-/m0/s1
InChIKeyLBVPJFVXTQGWON-UOVOIDJUSA-N
MW542.81 g/mol
LogP4.56
Rot. Bonds5

About N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide

N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide (PubChem CID 23635619) has the molecular formula C33H54N2O4 and a molecular weight of 542.81 g/mol. Its IUPAC name is N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide
PubChem CID23635619
Molecular FormulaC33H54N2O4
Molecular Weight542.81 g/mol
Exact Mass542.41
IUPAC NameN-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide
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/C33H54N2O4/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/h20-25,27,36-37H,7-19H2,1-6H3,(H,34,39)/t20-,22+,23-,24-,25-,27-,29-,30-,31+,32+,33-/m0/s1
InChIKeyLBVPJFVXTQGWON-UOVOIDJUSA-N
XLogP4.56
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.81
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide?
The IUPAC name of N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide (CID 23635619) is N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide?
The canonical SMILES for N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide 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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide?
The InChIKey is LBVPJFVXTQGWON-UOVOIDJUSA-N. The full InChI is InChI=1S/C33H54N2O4/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/h20-25,27,36-37H,7-19H2,1-6H3,(H,34,39)/t20-,22+,23-,24-,25-,27-,29-,30-,31+,32+,33-/m0/s1.
What are the key properties of N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide?
N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide has a molecular weight of 542.81 g/mol, XLogP of 4.56, 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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-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]cyclohexanecarboxamide is sourced from PubChem (CID 23635619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).