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

C26H36N2O4S — CID 22818806

IUPACN-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
SMILESCC(CCCc1ccccc1)Oc1cc(O)c2c(c1)N(C)C[C@@H]1CCC(NS(C)(=O)=O)C[C@@H]21
InChIInChI=1S/C26H36N2O4S/c1-18(8-7-11-19-9-5-4-6-10-19)32-22-15-24-26(25(29)16-22)23-14-21(27-33(3,30)31)13-12-20(23)17-28(24)2/h4-6,9-10,15-16,18,20-21,23,27,29H,7-8,11-14,17H2,1-3H3/t18?,20-,21?,23+/m0/s1
InChIKeyQFFXQXJHSAFYDL-RRTYHCDHSA-N
MW472.65 g/mol
LogP4.43
Rot. Bonds8

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

N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide (PubChem CID 22818806) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
PubChem CID22818806
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC NameN-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide
SMILESCC(CCCc1ccccc1)Oc1cc(O)c2c(c1)N(C)C[C@@H]1CCC(NS(C)(=O)=O)C[C@@H]21
InChIInChI=1S/C26H36N2O4S/c1-18(8-7-11-19-9-5-4-6-10-19)32-22-15-24-26(25(29)16-22)23-14-21(27-33(3,30)31)13-12-20(23)17-28(24)2/h4-6,9-10,15-16,18,20-21,23,27,29H,7-8,11-14,17H2,1-3H3/t18?,20-,21?,23+/m0/s1
InChIKeyQFFXQXJHSAFYDL-RRTYHCDHSA-N
XLogP4.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
(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
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
[(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
[(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)-1-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-6,6a,7,8-tetrahydro-5H-phenanthridin-9-one
CID 102204762
8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
N-[8-hydroxy-10-(5-phenylpentan-2-yloxy)-1,2,3,4a,5,6,7,12b-octahydropyrrolo[1,2-f]phenanthridin-6-yl]propane-1-sulfonamide
CID 70375128
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)-5-phenylpentan-2-yl] methanesulfonate
CID 22827842
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
CID 70374852

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide?
The IUPAC name of 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) is N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide.
What is the SMILES notation for N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide?
The canonical SMILES for N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide is CC(CCCc1ccccc1)Oc1cc(O)c2c(c1)N(C)C[C@@H]1CCC(NS(C)(=O)=O)C[C@@H]21.
What is the InChIKey of N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide?
The InChIKey is QFFXQXJHSAFYDL-RRTYHCDHSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-18(8-7-11-19-9-5-4-6-10-19)32-22-15-24-26(25(29)16-22)23-14-21(27-33(3,30)31)13-12-20(23)17-28(24)2/h4-6,9-10,15-16,18,20-21,23,27,29H,7-8,11-14,17H2,1-3H3/t18?,20-,21?,23+/m0/s1.
What are the key properties of N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide?
N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide has a molecular weight of 472.65 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR)-1-hydroxy-5-methyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-9-yl]methanesulfonamide is sourced from PubChem (CID 22818806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).