[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C35H52N2O4 — CID 163025063

IUPAC[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](NC(=O)c5ccccc5)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C35H52N2O4/c1-22(37(6)7)29-25(41-23(2)39)19-33(5)27-14-13-26-31(3,21-38)28(36-30(40)24-11-9-8-10-12-24)15-16-34(26)20-35(27,34)18-17-32(29,33)4/h8-12,22,25-29,38H,13-21H2,1-7H3,(H,36,40)/t22-,25+,26-,27-,28-,29-,31+,32+,33-,34+,35-/m0/s1
InChIKeyPZUXCVGZGCVETM-PKMGEXTCSA-N
MW564.81 g/mol
LogP5.69
Rot. Bonds6

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

[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 163025063) has the molecular formula C35H52N2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

Compound Name[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID163025063
Molecular FormulaC35H52N2O4
Molecular Weight564.81 g/mol
Exact Mass564.39
IUPAC Name[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](NC(=O)c5ccccc5)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C35H52N2O4/c1-22(37(6)7)29-25(41-23(2)39)19-33(5)27-14-13-26-31(3,21-38)28(36-30(40)24-11-9-8-10-12-24)15-16-34(26)20-35(27,34)18-17-32(29,33)4/h8-12,22,25-29,38H,13-21H2,1-7H3,(H,36,40)/t22-,25+,26-,27-,28-,29-,31+,32+,33-,34+,35-/m0/s1
InChIKeyPZUXCVGZGCVETM-PKMGEXTCSA-N
XLogP5.69
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The IUPAC name of [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 163025063) is [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.
What is the SMILES notation for [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The canonical SMILES for [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4[C@@](C)(CO)[C@@H](NC(=O)c5ccccc5)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@H](C)N(C)C.
What is the InChIKey of [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
The InChIKey is PZUXCVGZGCVETM-PKMGEXTCSA-N. The full InChI is InChI=1S/C35H52N2O4/c1-22(37(6)7)29-25(41-23(2)39)19-33(5)27-14-13-26-31(3,21-38)28(36-30(40)24-11-9-8-10-12-24)15-16-34(26)20-35(27,34)18-17-32(29,33)4/h8-12,22,25-29,38H,13-21H2,1-7H3,(H,36,40)/t22-,25+,26-,27-,28-,29-,31+,32+,33-,34+,35-/m0/s1.
What are the key properties of [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?
[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 564.81 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 163025063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).