[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate

C37H54N2O4 — CID 25242814

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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate
SMILESCC(C)C(=O)N[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)c5ccccc5)C[C@@]2(C)[C@@H]4C=C[C@H]3[C@]1(C)CO
InChIInChI=1S/C37H54N2O4/c1-23(2)31(41)38-29-16-17-36-21-37(36)19-18-34(5)30(24(3)39(7)8)26(43-32(42)25-12-10-9-11-13-25)20-35(34,6)28(37)15-14-27(36)33(29,4)22-40/h9-15,23-24,26-30,40H,16-22H2,1-8H3,(H,38,41)/t24-,26+,27-,28-,29-,30-,33-,34+,35-,36+,37-/m0/s1
InChIKeyUNALXIWYSATRFG-XTDKSSFHSA-N
MW590.85 g/mol
LogP6.10
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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] 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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate (PubChem CID 25242814) has the molecular formula C37H54N2O4 and a molecular weight of 590.85 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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] 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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate
PubChem CID25242814
Molecular FormulaC37H54N2O4
Molecular Weight590.85 g/mol
Exact Mass590.41
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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate
SMILESCC(C)C(=O)N[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)c5ccccc5)C[C@@]2(C)[C@@H]4C=C[C@H]3[C@]1(C)CO
InChIInChI=1S/C37H54N2O4/c1-23(2)31(41)38-29-16-17-36-21-37(36)19-18-34(5)30(24(3)39(7)8)26(43-32(42)25-12-10-9-11-13-25)20-35(34,6)28(37)15-14-27(36)33(29,4)22-40/h9-15,23-24,26-30,40H,16-22H2,1-8H3,(H,38,41)/t24-,26+,27-,28-,29-,30-,33-,34+,35-,36+,37-/m0/s1
InChIKeyUNALXIWYSATRFG-XTDKSSFHSA-N
XLogP6.10
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate with MolForge

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Related Compounds

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CID 44417269
Buxmicrophylline E
CID 45267915
O-Acetyl-N-benzoylbuxidienine
CID 182745
[(1S,3R,6S,7S,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] benzoate
CID 25242751
N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]benzamide
CID 101280228
[6-(Dimethylamino)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
CID 162888269
[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-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 162888270
[(6S,7R,8R,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7,12,16-trimethyl-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl acetate
CID 162980789
[(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
[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate
CID 169003095
[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate
CID 169003112

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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] 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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate (CID 25242814) 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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] 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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] 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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate is CC(C)C(=O)N[C@H]1CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](OC(=O)c5ccccc5)C[C@@]2(C)[C@@H]4C=C[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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate?
The InChIKey is UNALXIWYSATRFG-XTDKSSFHSA-N. The full InChI is InChI=1S/C37H54N2O4/c1-23(2)31(41)38-29-16-17-36-21-37(36)19-18-34(5)30(24(3)39(7)8)26(43-32(42)25-12-10-9-11-13-25)20-35(34,6)28(37)15-14-27(36)33(29,4)22-40/h9-15,23-24,26-30,40H,16-22H2,1-8H3,(H,38,41)/t24-,26+,27-,28-,29-,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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] 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)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate has a molecular weight of 590.85 g/mol, XLogP of 6.10, 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,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-(2-methylpropanoylamino)-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] benzoate is sourced from PubChem (CID 25242814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).