N-[(3R,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]-2-methylpropanamide

C30H50N2O4 — CID 91482344

IUPACN-[(3R,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]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CC[C@]23CC24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)C(O)CC2(C)C4CCC3C1(C)CO
InChIInChI=1S/C30H50N2O4/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36)/t18-,19?,20?,21?,22?,24-,26?,27?,28+,29+,30?/m0/s1
InChIKeyPZQLEQUEGAJQMS-MDINHBMWSA-N
MW502.74 g/mol
LogP3.64
Rot. Bonds5

About N-[(3R,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]-2-methylpropanamide

N-[(3R,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]-2-methylpropanamide (PubChem CID 91482344) has the molecular formula C30H50N2O4 and a molecular weight of 502.74 g/mol. Its IUPAC name is N-[(3R,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]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3R,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]-2-methylpropanamide
PubChem CID91482344
Molecular FormulaC30H50N2O4
Molecular Weight502.74 g/mol
Exact Mass502.38
IUPAC NameN-[(3R,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]-2-methylpropanamide
SMILESCC(C)C(=O)NC1CC[C@]23CC24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)C(O)CC2(C)C4CCC3C1(C)CO
InChIInChI=1S/C30H50N2O4/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36)/t18-,19?,20?,21?,22?,24-,26?,27?,28+,29+,30?/m0/s1
InChIKeyPZQLEQUEGAJQMS-MDINHBMWSA-N
XLogP3.64
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.74
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3R,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]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,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]-2-methylpropanamide?
The IUPAC name of N-[(3R,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]-2-methylpropanamide (CID 91482344) is N-[(3R,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]-2-methylpropanamide.
What is the SMILES notation for N-[(3R,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]-2-methylpropanamide?
The canonical SMILES for N-[(3R,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]-2-methylpropanamide is CC(C)C(=O)NC1CC[C@]23CC24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)C(O)CC2(C)C4CCC3C1(C)CO.
What is the InChIKey of N-[(3R,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]-2-methylpropanamide?
The InChIKey is PZQLEQUEGAJQMS-MDINHBMWSA-N. The full InChI is InChI=1S/C30H50N2O4/c1-17(2)25(36)31-22-11-12-29-15-30(29)21(10-9-20(29)26(22,4)16-33)27(5)13-19(34)24(18(3)32(7)8)28(27,6)14-23(30)35/h17-22,24,33-34H,9-16H2,1-8H3,(H,31,36)/t18-,19?,20?,21?,22?,24-,26?,27?,28+,29+,30?/m0/s1.
What are the key properties of N-[(3R,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]-2-methylpropanamide?
N-[(3R,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]-2-methylpropanamide has a molecular weight of 502.74 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,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]-2-methylpropanamide is sourced from PubChem (CID 91482344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).