N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide

C31H52N2O4 — CID 23635621

IUPACN-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)C(C)(C)C)[C@@]4(C)CO)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C31H52N2O4/c1-18(33(8)9)26-24(36)16-30(6)22-12-11-21-19(14-20(22)23(35)15-31(26,30)7)10-13-25(29(21,5)17-34)32-27(37)28(2,3)4/h10,18,20-22,24-26,34,36H,11-17H2,1-9H3,(H,32,37)/t18-,20+,21+,22+,24+,25-,26-,29-,30-,31+/m0/s1
InChIKeySEHNJFYBEGXXIJ-OAOQIFMYSA-N
MW516.77 g/mol
LogP4.19
Rot. Bonds4

About N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide

N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide (PubChem CID 23635621) has the molecular formula C31H52N2O4 and a molecular weight of 516.77 g/mol. Its IUPAC name is N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide
PubChem CID23635621
Molecular FormulaC31H52N2O4
Molecular Weight516.77 g/mol
Exact Mass516.39
IUPAC NameN-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)C(C)(C)C)[C@@]4(C)CO)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C31H52N2O4/c1-18(33(8)9)26-24(36)16-30(6)22-12-11-21-19(14-20(22)23(35)15-31(26,30)7)10-13-25(29(21,5)17-34)32-27(37)28(2,3)4/h10,18,20-22,24-26,34,36H,11-17H2,1-9H3,(H,32,37)/t18-,20+,21+,22+,24+,25-,26-,29-,30-,31+/m0/s1
InChIKeySEHNJFYBEGXXIJ-OAOQIFMYSA-N
XLogP4.19
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.77
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide (CID 23635621) is N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide is C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)C(C)(C)C)[C@@]4(C)CO)C[C@H]3C(=O)C[C@]12C)N(C)C.
What is the InChIKey of N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide?
The InChIKey is SEHNJFYBEGXXIJ-OAOQIFMYSA-N. The full InChI is InChI=1S/C31H52N2O4/c1-18(33(8)9)26-24(36)16-30(6)22-12-11-21-19(14-20(22)23(35)15-31(26,30)7)10-13-25(29(21,5)17-34)32-27(37)28(2,3)4/h10,18,20-22,24-26,34,36H,11-17H2,1-9H3,(H,32,37)/t18-,20+,21+,22+,24+,25-,26-,29-,30-,31+/m0/s1.
What are the key properties of N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide?
N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide has a molecular weight of 516.77 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 23635621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).