[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate

C29H38N2O4 — CID 70542685

IUPAC[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate
SMILESCC(=O)N[C@@H]1CC[C@@H]2C(C1)c1c(cc(OC(C)CCCc3ccccc3)cc1OC(C)=O)N[C@H]2C
InChIInChI=1S/C29H38N2O4/c1-18(9-8-12-22-10-6-5-7-11-22)34-24-16-27-29(28(17-24)35-21(4)33)26-15-23(31-20(3)32)13-14-25(26)19(2)30-27/h5-7,10-11,16-19,23,25-26,30H,8-9,12-15H2,1-4H3,(H,31,32)/t18?,19-,23+,25-,26?/m0/s1
InChIKeyPUQHIDATFGZGGE-WOEXNYLSSA-N
MW478.63 g/mol
LogP5.60
Rot. Bonds8

About [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate

[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate (PubChem CID 70542685) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate.

Molecular Properties

Compound Name[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate
PubChem CID70542685
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate
SMILESCC(=O)N[C@@H]1CC[C@@H]2C(C1)c1c(cc(OC(C)CCCc3ccccc3)cc1OC(C)=O)N[C@H]2C
InChIInChI=1S/C29H38N2O4/c1-18(9-8-12-22-10-6-5-7-11-22)34-24-16-27-29(28(17-24)35-21(4)33)26-15-23(31-20(3)32)13-14-25(26)19(2)30-27/h5-7,10-11,16-19,23,25-26,30H,8-9,12-15H2,1-4H3,(H,31,32)/t18?,19-,23+,25-,26?/m0/s1
InChIKeyPUQHIDATFGZGGE-WOEXNYLSSA-N
XLogP5.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate with MolForge

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Related Compounds

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
[(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,10aR)-9-hydroxy-6-methyl-3-(5-phenylpentoxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate;hydrochloride
CID 70532227
[(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)-1-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-6,6a,7,8-tetrahydro-5H-phenanthridin-9-one
CID 102204762
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
[4-(1-hydroxypropan-2-yl)-2-methyl-7-(5-phenylpentan-2-yl)-3,4-dihydro-2H-chromen-5-yl] acetate
CID 19848760
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
CID 70374852
8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
[(2R)-5-phenylpentan-2-yl] methanesulfonate
CID 22827842

Frequently Asked Questions

What is the IUPAC name of [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate?
The IUPAC name of [(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) is [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate.
What is the SMILES notation for [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate?
The canonical SMILES for [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate is CC(=O)N[C@@H]1CC[C@@H]2C(C1)c1c(cc(OC(C)CCCc3ccccc3)cc1OC(C)=O)N[C@H]2C.
What is the InChIKey of [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate?
The InChIKey is PUQHIDATFGZGGE-WOEXNYLSSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-18(9-8-12-22-10-6-5-7-11-22)34-24-16-27-29(28(17-24)35-21(4)33)26-15-23(31-20(3)32)13-14-25(26)19(2)30-27/h5-7,10-11,16-19,23,25-26,30H,8-9,12-15H2,1-4H3,(H,31,32)/t18?,19-,23+,25-,26?/m0/s1.
What are the key properties of [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate?
[(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate has a molecular weight of 478.63 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,6aR,9R)-9-acetamido-6-methyl-3-(5-phenylpentan-2-yloxy)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-1-yl] acetate is sourced from PubChem (CID 70542685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).