[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate

C36H54N2O4 — CID 5491700

IUPAC[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](N(C)C(=O)c5ccccc5)[C@@]4(C)CO)C[C@H]3CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C36H54N2O4/c1-23(37(6)7)32-30(42-24(2)40)21-36(5)29-16-15-28-26(20-27(29)18-19-35(32,36)4)14-17-31(34(28,3)22-39)38(8)33(41)25-12-10-9-11-13-25/h9-14,23,27-32,39H,15-22H2,1-8H3/t23-,27+,28+,29+,30+,31-,32-,34-,35+,36-/m0/s1
InChIKeyGVPKAHHAVRQDCN-NXEZQSRVSA-N
MW578.84 g/mol
LogP6.20
Rot. Bonds6

About [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate

[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate (PubChem CID 5491700) has the molecular formula C36H54N2O4 and a molecular weight of 578.84 g/mol. Its IUPAC name is [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate.

Molecular Properties

Compound Name[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
PubChem CID5491700
Molecular FormulaC36H54N2O4
Molecular Weight578.84 g/mol
Exact Mass578.41
IUPAC Name[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](N(C)C(=O)c5ccccc5)[C@@]4(C)CO)C[C@H]3CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C36H54N2O4/c1-23(37(6)7)32-30(42-24(2)40)21-36(5)29-16-15-28-26(20-27(29)18-19-35(32,36)4)14-17-31(34(28,3)22-39)38(8)33(41)25-12-10-9-11-13-25/h9-14,23,27-32,39H,15-22H2,1-8H3/t23-,27+,28+,29+,30+,31-,32-,34-,35+,36-/m0/s1
InChIKeyGVPKAHHAVRQDCN-NXEZQSRVSA-N
XLogP6.20
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate with MolForge

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Related Compounds

[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-[[(2S)-2-methylbutanoyl]amino]-18-oxo-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate
CID 23635258
[(6S,7R,8R,9S,11R,12S,14R,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-7-formyl-9-hydroxy-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3-dienyl] acetate
CID 101421923
N-[(1S,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]-2-methylpropanamide
CID 173382196
[(3R,4R,5S,8S,9R,10R,13S,14S,17R)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 162932143
[(1R,4S,6R,7S,8R,13S,16S,17R,20R)-16-benzamido-7-[1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate
CID 50908831
N-[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl]cyclohexanecarboxamide
CID 23635747
[(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
[(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,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[(2,2,2-trifluoroacetyl)amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 53306054
[6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 85261623
[(6S,7S,8R,11R,12S,14R,15S,16R)-6-benzamido-7-formyl-7,12,16-trimethyl-15-[(1S)-1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
CID 10768953
[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 22214072

Frequently Asked Questions

What is the IUPAC name of [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
The IUPAC name of [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate (CID 5491700) is [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate.
What is the SMILES notation for [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
The canonical SMILES for [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@H](N(C)C(=O)c5ccccc5)[C@@]4(C)CO)C[C@H]3CC[C@]2(C)[C@H]1[C@H](C)N(C)C.
What is the InChIKey of [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
The InChIKey is GVPKAHHAVRQDCN-NXEZQSRVSA-N. The full InChI is InChI=1S/C36H54N2O4/c1-23(37(6)7)32-30(42-24(2)40)21-36(5)29-16-15-28-26(20-27(29)18-19-35(32,36)4)14-17-31(34(28,3)22-39)38(8)33(41)25-12-10-9-11-13-25/h9-14,23,27-32,39H,15-22H2,1-8H3/t23-,27+,28+,29+,30+,31-,32-,34-,35+,36-/m0/s1.
What are the key properties of [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate?
[(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate has a molecular weight of 578.84 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S,7S,8R,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate is sourced from PubChem (CID 5491700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).