N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide

C29H48N2O4 — CID 23635000

IUPACN-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
SMILESCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(C)C)CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIInChI=1S/C29H48N2O4/c1-16(2)24(35)31-21-10-11-28-14-29(28)20(9-8-19(28)25(21,4)15-32)26(5)12-18(33)23(17(3)30-7)27(26,6)13-22(29)34/h16-21,23,30,32-33H,8-15H2,1-7H3,(H,31,35)/t17-,18+,19-,20-,21-,23-,25-,26-,27+,28+,29-/m0/s1
InChIKeyYFRKHWOYCOLFQE-LAYXPMECSA-N
MW488.71 g/mol
LogP3.30
Rot. Bonds5

About N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide

N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide (PubChem CID 23635000) has the molecular formula C29H48N2O4 and a molecular weight of 488.71 g/mol. Its IUPAC name is N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
PubChem CID23635000
Molecular FormulaC29H48N2O4
Molecular Weight488.71 g/mol
Exact Mass488.36
IUPAC NameN-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide
SMILESCN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(C)C)CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIInChI=1S/C29H48N2O4/c1-16(2)24(35)31-21-10-11-28-14-29(28)20(9-8-19(28)25(21,4)15-32)26(5)12-18(33)23(17(3)30-7)27(26,6)13-22(29)34/h16-21,23,30,32-33H,8-15H2,1-7H3,(H,31,35)/t17-,18+,19-,20-,21-,23-,25-,26-,27+,28+,29-/m0/s1
InChIKeyYFRKHWOYCOLFQE-LAYXPMECSA-N
XLogP3.30
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.71
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide 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)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
The IUPAC name of N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide (CID 23635000) is N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide.
What is the SMILES notation for N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
The canonical SMILES for N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide is CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(C)C)CC[C@@]45C[C@@]35C(=O)C[C@]12C.
What is the InChIKey of N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
The InChIKey is YFRKHWOYCOLFQE-LAYXPMECSA-N. The full InChI is InChI=1S/C29H48N2O4/c1-16(2)24(35)31-21-10-11-28-14-29(28)20(9-8-19(28)25(21,4)15-32)26(5)12-18(33)23(17(3)30-7)27(26,6)13-22(29)34/h16-21,23,30,32-33H,8-15H2,1-7H3,(H,31,35)/t17-,18+,19-,20-,21-,23-,25-,26-,27+,28+,29-/m0/s1.
What are the key properties of N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide?
N-[(1R,3R,6S,7S,8R,11S,12S,14R,15S,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide has a molecular weight of 488.71 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 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)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylpropanamide is sourced from PubChem (CID 23635000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).