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-ethylbutanamide

C32H54N2O4 — CID 23635746

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-ethylbutanamide
SMILESCCC(CC)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIInChI=1S/C32H54N2O4/c1-9-20(10-2)29(38)33-27-14-11-21-15-22-24(13-12-23(21)30(27,4)18-35)31(5)17-26(37)28(19(3)34(7)8)32(31,6)16-25(22)36/h11,19-20,22-24,26-28,35,37H,9-10,12-18H2,1-8H3,(H,33,38)/t19-,22+,23+,24+,26+,27-,28-,30-,31-,32+/m0/s1
InChIKeyUVWRSIFKJSZTKL-KXGINKQYSA-N
MW530.79 g/mol
LogP4.58
Rot. Bonds7

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-ethylbutanamide

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-ethylbutanamide (PubChem CID 23635746) has the molecular formula C32H54N2O4 and a molecular weight of 530.79 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-ethylbutanamide.

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-ethylbutanamide
PubChem CID23635746
Molecular FormulaC32H54N2O4
Molecular Weight530.79 g/mol
Exact Mass530.41
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-ethylbutanamide
SMILESCCC(CC)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO
InChIInChI=1S/C32H54N2O4/c1-9-20(10-2)29(38)33-27-14-11-21-15-22-24(13-12-23(21)30(27,4)18-35)31(5)17-26(37)28(19(3)34(7)8)32(31,6)16-25(22)36/h11,19-20,22-24,26-28,35,37H,9-10,12-18H2,1-8H3,(H,33,38)/t19-,22+,23+,24+,26+,27-,28-,30-,31-,32+/m0/s1
InChIKeyUVWRSIFKJSZTKL-KXGINKQYSA-N
XLogP4.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.79
LogP ≤ 54.58
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-ethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-ethylbutanamide?
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-ethylbutanamide (CID 23635746) 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-ethylbutanamide.
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-ethylbutanamide?
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-ethylbutanamide is CCC(CC)C(=O)N[C@H]1CC=C2C[C@H]3C(=O)C[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]4(C)[C@@H]3CC[C@H]2[C@]1(C)CO.
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-ethylbutanamide?
The InChIKey is UVWRSIFKJSZTKL-KXGINKQYSA-N. The full InChI is InChI=1S/C32H54N2O4/c1-9-20(10-2)29(38)33-27-14-11-21-15-22-24(13-12-23(21)30(27,4)18-35)31(5)17-26(37)28(19(3)34(7)8)32(31,6)16-25(22)36/h11,19-20,22-24,26-28,35,37H,9-10,12-18H2,1-8H3,(H,33,38)/t19-,22+,23+,24+,26+,27-,28-,30-,31-,32+/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-ethylbutanamide?
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-ethylbutanamide has a molecular weight of 530.79 g/mol, XLogP of 4.58, 7 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-ethylbutanamide is sourced from PubChem (CID 23635746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).