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

C37H54N2O5 — CID 53305119

IUPAC[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
SMILESCC(C)C(=O)N[C@H]1CC[C@]23C[C@@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)c5ccccc5)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CO
InChIInChI=1S/C37H54N2O5/c1-22(2)31(42)38-28-16-17-36-20-37(36)27(15-14-26(36)33(28,4)21-40)34(5)18-25(44-32(43)24-12-10-9-11-13-24)30(23(3)39(7)8)35(34,6)19-29(37)41/h9-13,22-23,25-28,30,40H,14-21H2,1-8H3,(H,38,42)/t23-,25+,26-,27-,28-,30-,33-,34-,35+,36+,37+/m0/s1
InChIKeyXKJLHDSMSWMAEE-RWHQUBSMSA-N
MW606.85 g/mol
LogP5.50
Rot. Bonds7

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

[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate (PubChem CID 53305119) has the molecular formula C37H54N2O5 and a molecular weight of 606.85 g/mol. Its IUPAC name is [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate.

Molecular Properties

Compound Name[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
PubChem CID53305119
Molecular FormulaC37H54N2O5
Molecular Weight606.85 g/mol
Exact Mass606.40
IUPAC Name[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
SMILESCC(C)C(=O)N[C@H]1CC[C@]23C[C@@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)c5ccccc5)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CO
InChIInChI=1S/C37H54N2O5/c1-22(2)31(42)38-28-16-17-36-20-37(36)27(15-14-26(36)33(28,4)21-40)34(5)18-25(44-32(43)24-12-10-9-11-13-24)30(23(3)39(7)8)35(34,6)19-29(37)41/h9-13,22-23,25-28,30,40H,14-21H2,1-8H3,(H,38,42)/t23-,25+,26-,27-,28-,30-,33-,34-,35+,36+,37+/m0/s1
InChIKeyXKJLHDSMSWMAEE-RWHQUBSMSA-N
XLogP5.50
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
The IUPAC name of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate (CID 53305119) is [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate.
What is the SMILES notation for [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
The canonical SMILES for [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate is CC(C)C(=O)N[C@H]1CC[C@]23C[C@@]24C(=O)C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)c5ccccc5)C[C@@]2(C)[C@@H]4CC[C@H]3[C@]1(C)CO.
What is the InChIKey of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
The InChIKey is XKJLHDSMSWMAEE-RWHQUBSMSA-N. The full InChI is InChI=1S/C37H54N2O5/c1-22(2)31(42)38-28-16-17-36-20-37(36)27(15-14-26(36)33(28,4)21-40)34(5)18-25(44-32(43)24-12-10-9-11-13-24)30(23(3)39(7)8)35(34,6)19-29(37)41/h9-13,22-23,25-28,30,40H,14-21H2,1-8H3,(H,38,42)/t23-,25+,26-,27-,28-,30-,33-,34-,35+,36+,37+/m0/s1.
What are the key properties of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate has a molecular weight of 606.85 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-18-oxo-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate is sourced from PubChem (CID 53305119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).