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]cyclohexanecarboxamide

C33H54N2O4 — CID 23635747

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]cyclohexanecarboxamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)C5CCCCC5)[C@@]4(C)CO)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C33H54N2O4/c1-20(35(5)6)29-27(38)18-32(3)25-14-13-24-22(16-23(25)26(37)17-33(29,32)4)12-15-28(31(24,2)19-36)34-30(39)21-10-8-7-9-11-21/h12,20-21,23-25,27-29,36,38H,7-11,13-19H2,1-6H3,(H,34,39)/t20-,23+,24+,25+,27+,28-,29-,31-,32-,33+/m0/s1
InChIKeyCVXNQEHVEDANED-DEKOKLSDSA-N
MW542.81 g/mol
LogP4.73
Rot. Bonds5

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]cyclohexanecarboxamide

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]cyclohexanecarboxamide (PubChem CID 23635747) has the molecular formula C33H54N2O4 and a molecular weight of 542.81 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]cyclohexanecarboxamide.

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]cyclohexanecarboxamide
PubChem CID23635747
Molecular FormulaC33H54N2O4
Molecular Weight542.81 g/mol
Exact Mass542.41
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]cyclohexanecarboxamide
SMILESC[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](NC(=O)C5CCCCC5)[C@@]4(C)CO)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C33H54N2O4/c1-20(35(5)6)29-27(38)18-32(3)25-14-13-24-22(16-23(25)26(37)17-33(29,32)4)12-15-28(31(24,2)19-36)34-30(39)21-10-8-7-9-11-21/h12,20-21,23-25,27-29,36,38H,7-11,13-19H2,1-6H3,(H,34,39)/t20-,23+,24+,25+,27+,28-,29-,31-,32-,33+/m0/s1
InChIKeyCVXNQEHVEDANED-DEKOKLSDSA-N
XLogP4.73
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 ≤ 54.73
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]cyclohexanecarboxamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 23634635
CID 23634635
CID 23635383
CID 23635383
CID 23635496
CID 23635496
CID 23648183
CID 23648183
CID 23635746
CID 23635746
CID 23648184
CID 23648184
CID 23634636
CID 23634636
CID 155546448
CID 155546448
CID 169312584
CID 169312584
CID 164609221
CID 164609221
CID 49823068
CID 49823068
CID 129779362
CID 129779362

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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide (CID 23635747) 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]cyclohexanecarboxamide.
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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide 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)C5CCCCC5)[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]cyclohexanecarboxamide?
The InChIKey is CVXNQEHVEDANED-DEKOKLSDSA-N. The full InChI is InChI=1S/C33H54N2O4/c1-20(35(5)6)29-27(38)18-32(3)25-14-13-24-22(16-23(25)26(37)17-33(29,32)4)12-15-28(31(24,2)19-36)34-30(39)21-10-8-7-9-11-21/h12,20-21,23-25,27-29,36,38H,7-11,13-19H2,1-6H3,(H,34,39)/t20-,23+,24+,25+,27+,28-,29-,31-,32-,33+/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]cyclohexanecarboxamide?
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]cyclohexanecarboxamide has a molecular weight of 542.81 g/mol, XLogP of 4.73, 5 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]cyclohexanecarboxamide is sourced from PubChem (CID 23635747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).