[(1S,3R,6S,7S,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] benzoate

C40H54N2O4 — CID 45267915

IUPAC[(1S,3R,6S,7S,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] benzoate
SMILESC[C@@H]([C@H]1[C@H](OC(=O)c2ccccc2)C[C@@]2(C)[C@@H]3CCC4[C@@]5(CC[C@H](NC(=O)c6ccccc6)[C@@]4(C)CO)C[C@@]35CC[C@]12C)N(C)C
InChIInChI=1S/C40H54N2O4/c1-26(42(5)6)33-29(46-35(45)28-15-11-8-12-16-28)23-38(4)31-18-17-30-36(2,25-43)32(41-34(44)27-13-9-7-10-14-27)19-20-39(30)24-40(31,39)22-21-37(33,38)3/h7-16,26,29-33,43H,17-25H2,1-6H3,(H,41,44)/t26-,29+,30?,31-,32-,33-,36-,37+,38-,39+,40-/m0/s1
InChIKeyBGXQOXKJFCPHSX-KOLHAFENSA-N
MW626.88 g/mol
LogP6.98
Rot. Bonds7

About [(1S,3R,6S,7S,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] benzoate

[(1S,3R,6S,7S,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] benzoate (PubChem CID 45267915) has the molecular formula C40H54N2O4 and a molecular weight of 626.88 g/mol. Its IUPAC name is [(1S,3R,6S,7S,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] benzoate.

Molecular Properties

Compound Name[(1S,3R,6S,7S,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] benzoate
PubChem CID45267915
Molecular FormulaC40H54N2O4
Molecular Weight626.88 g/mol
Exact Mass626.41
IUPAC Name[(1S,3R,6S,7S,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] benzoate
SMILESC[C@@H]([C@H]1[C@H](OC(=O)c2ccccc2)C[C@@]2(C)[C@@H]3CCC4[C@@]5(CC[C@H](NC(=O)c6ccccc6)[C@@]4(C)CO)C[C@@]35CC[C@]12C)N(C)C
InChIInChI=1S/C40H54N2O4/c1-26(42(5)6)33-29(46-35(45)28-15-11-8-12-16-28)23-38(4)31-18-17-30-36(2,25-43)32(41-34(44)27-13-9-7-10-14-27)19-20-39(30)24-40(31,39)22-21-37(33,38)3/h7-16,26,29-33,43H,17-25H2,1-6H3,(H,41,44)/t26-,29+,30?,31-,32-,33-,36-,37+,38-,39+,40-/m0/s1
InChIKeyBGXQOXKJFCPHSX-KOLHAFENSA-N
XLogP6.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,6S,7S,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] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7S,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] benzoate?
The IUPAC name of [(1S,3R,6S,7S,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] benzoate (CID 45267915) is [(1S,3R,6S,7S,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] benzoate.
What is the SMILES notation for [(1S,3R,6S,7S,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] benzoate?
The canonical SMILES for [(1S,3R,6S,7S,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] benzoate is C[C@@H]([C@H]1[C@H](OC(=O)c2ccccc2)C[C@@]2(C)[C@@H]3CCC4[C@@]5(CC[C@H](NC(=O)c6ccccc6)[C@@]4(C)CO)C[C@@]35CC[C@]12C)N(C)C.
What is the InChIKey of [(1S,3R,6S,7S,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] benzoate?
The InChIKey is BGXQOXKJFCPHSX-KOLHAFENSA-N. The full InChI is InChI=1S/C40H54N2O4/c1-26(42(5)6)33-29(46-35(45)28-15-11-8-12-16-28)23-38(4)31-18-17-30-36(2,25-43)32(41-34(44)27-13-9-7-10-14-27)19-20-39(30)24-40(31,39)22-21-37(33,38)3/h7-16,26,29-33,43H,17-25H2,1-6H3,(H,41,44)/t26-,29+,30?,31-,32-,33-,36-,37+,38-,39+,40-/m0/s1.
What are the key properties of [(1S,3R,6S,7S,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] benzoate?
[(1S,3R,6S,7S,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] benzoate has a molecular weight of 626.88 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7S,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] benzoate is sourced from PubChem (CID 45267915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).