[(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate

C36H54N2O5 — CID 162845427

IUPAC[(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4[C@@](O)(CC[C@H](N(C)C(=O)c5ccccc5)[C@@]4(C)CO)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C36H54N2O5/c1-23(37(6)7)31-28(43-24(2)40)21-35(5)27-14-15-29-33(3,22-39)30(38(8)32(41)25-12-10-9-11-13-25)17-19-36(29,42)20-26(27)16-18-34(31,35)4/h9-13,16,23,27-31,39,42H,14-15,17-22H2,1-8H3/t23-,27+,28+,29-,30-,31-,33-,34+,35-,36+/m0/s1
InChIKeyVYBKKMOWMQANMV-RBODEHBJSA-N
MW594.84 g/mol
LogP5.31
Rot. Bonds6

About [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate

[(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate (PubChem CID 162845427) has the molecular formula C36H54N2O5 and a molecular weight of 594.84 g/mol. Its IUPAC name is [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate.

Molecular Properties

Compound Name[(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate
PubChem CID162845427
Molecular FormulaC36H54N2O5
Molecular Weight594.84 g/mol
Exact Mass594.40
IUPAC Name[(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4[C@@](O)(CC[C@H](N(C)C(=O)c5ccccc5)[C@@]4(C)CO)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C
InChIInChI=1S/C36H54N2O5/c1-23(37(6)7)31-28(43-24(2)40)21-35(5)27-14-15-29-33(3,22-39)30(38(8)32(41)25-12-10-9-11-13-25)17-19-36(29,42)20-26(27)16-18-34(31,35)4/h9-13,16,23,27-31,39,42H,14-15,17-22H2,1-8H3/t23-,27+,28+,29-,30-,31-,33-,34+,35-,36+/m0/s1
InChIKeyVYBKKMOWMQANMV-RBODEHBJSA-N
XLogP5.31
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate?
The IUPAC name of [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate (CID 162845427) is [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate.
What is the SMILES notation for [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate?
The canonical SMILES for [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC[C@@H]4[C@@](O)(CC[C@H](N(C)C(=O)c5ccccc5)[C@@]4(C)CO)CC3=CC[C@]2(C)[C@H]1[C@H](C)N(C)C.
What is the InChIKey of [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate?
The InChIKey is VYBKKMOWMQANMV-RBODEHBJSA-N. The full InChI is InChI=1S/C36H54N2O5/c1-23(37(6)7)31-28(43-24(2)40)21-35(5)27-14-15-29-33(3,22-39)30(38(8)32(41)25-12-10-9-11-13-25)17-19-36(29,42)20-26(27)16-18-34(31,35)4/h9-13,16,23,27-31,39,42H,14-15,17-22H2,1-8H3/t23-,27+,28+,29-,30-,31-,33-,34+,35-,36+/m0/s1.
What are the key properties of [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate?
[(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate has a molecular weight of 594.84 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate is sourced from PubChem (CID 162845427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).