[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate

C28H37NO4 — CID 70532886

IUPAC[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1[C@@H]1C[C@H](O)CC[C@H]1[C@@H](C)N2C
InChIInChI=1S/C28H37NO4/c1-18(9-8-12-21-10-6-5-7-11-21)32-23-16-26-28(27(17-23)33-20(3)30)25-15-22(31)13-14-24(25)19(2)29(26)4/h5-7,10-11,16-19,22,24-25,31H,8-9,12-15H2,1-4H3/t18?,19-,22-,24+,25-/m1/s1
InChIKeyTYTNJHKTKQNNKL-JWVZNEJRSA-N
MW451.61 g/mol
LogP5.49
Rot. Bonds7

About [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate

[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate (PubChem CID 70532886) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate.

Molecular Properties

Compound Name[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
PubChem CID70532886
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1[C@@H]1C[C@H](O)CC[C@H]1[C@@H](C)N2C
InChIInChI=1S/C28H37NO4/c1-18(9-8-12-21-10-6-5-7-11-21)32-23-16-26-28(27(17-23)33-20(3)30)25-15-22(31)13-14-24(25)19(2)29(26)4/h5-7,10-11,16-19,22,24-25,31H,8-9,12-15H2,1-4H3/t18?,19-,22-,24+,25-/m1/s1
InChIKeyTYTNJHKTKQNNKL-JWVZNEJRSA-N
XLogP5.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate with MolForge

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Related Compounds

[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
CID 22812608
[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate
CID 70542685
[(6S,6aR,9R,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride
CID 70532227
4-[[11-acetamido-3-(5-phenylpentan-2-yloxy)-4b,5,6,7,8,8a,8b,9,10,11,12,12a-dodecahydrotriphenylen-1-yl]oxy]-4-oxobutanoic acid
CID 70375001
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
CID 22818806
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
CID 70374852
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
(2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde
CID 117066028
6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one
CID 70375008
(3aR,5R)-5-(2-hydroxyethyl)-8-[(2S)-5-phenylpentan-2-yl]oxy-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinolin-6-ol
CID 56629758
[4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate
CID 19848760

Frequently Asked Questions

What is the IUPAC name of [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate?
The IUPAC name of [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate (CID 70532886) is [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate.
What is the SMILES notation for [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate?
The canonical SMILES for [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate is CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1[C@@H]1C[C@H](O)CC[C@H]1[C@@H](C)N2C.
What is the InChIKey of [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate?
The InChIKey is TYTNJHKTKQNNKL-JWVZNEJRSA-N. The full InChI is InChI=1S/C28H37NO4/c1-18(9-8-12-21-10-6-5-7-11-21)32-23-16-26-28(27(17-23)33-20(3)30)25-15-22(31)13-14-24(25)19(2)29(26)4/h5-7,10-11,16-19,22,24-25,31H,8-9,12-15H2,1-4H3/t18?,19-,22-,24+,25-/m1/s1.
What are the key properties of [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate?
[(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate has a molecular weight of 451.61 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,6aR,9R,10aR)-9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate is sourced from PubChem (CID 70532886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).