[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate

C27H33NO4 — CID 22812608

IUPAC[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1[C@H]1CC(=O)CC[C@H]1CN2C
InChIInChI=1S/C27H33NO4/c1-18(8-7-11-20-9-5-4-6-10-20)31-23-15-25-27(26(16-23)32-19(2)29)24-14-22(30)13-12-21(24)17-28(25)3/h4-6,9-10,15-16,18,21,24H,7-8,11-14,17H2,1-3H3/t18?,21-,24-/m0/s1
InChIKeyMXLLQMLXIOAOJL-ZCAYSAGXSA-N
MW435.56 g/mol
LogP5.30
Rot. Bonds7

About [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate

[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate (PubChem CID 22812608) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate.

Molecular Properties

Compound Name[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
PubChem CID22812608
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1[C@H]1CC(=O)CC[C@H]1CN2C
InChIInChI=1S/C27H33NO4/c1-18(8-7-11-20-9-5-4-6-10-20)31-23-15-25-27(26(16-23)32-19(2)29)24-14-22(30)13-12-21(24)17-28(25)3/h4-6,9-10,15-16,18,21,24H,7-8,11-14,17H2,1-3H3/t18?,21-,24-/m0/s1
InChIKeyMXLLQMLXIOAOJL-ZCAYSAGXSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
[(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
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
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
(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
CID 88616541
(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
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
(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

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate?
The IUPAC name of [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate (CID 22812608) is [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate.
What is the SMILES notation for [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate?
The canonical SMILES for [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate is CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1[C@H]1CC(=O)CC[C@H]1CN2C.
What is the InChIKey of [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate?
The InChIKey is MXLLQMLXIOAOJL-ZCAYSAGXSA-N. The full InChI is InChI=1S/C27H33NO4/c1-18(8-7-11-20-9-5-4-6-10-20)31-23-15-25-27(26(16-23)32-19(2)29)24-14-22(30)13-12-21(24)17-28(25)3/h4-6,9-10,15-16,18,21,24H,7-8,11-14,17H2,1-3H3/t18?,21-,24-/m0/s1.
What are the key properties of [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate?
[(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate has a molecular weight of 435.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aS)-5-methyl-9-oxo-3-(5-phenylpentan-2-yloxy)-6,6a,7,8,10,10a-hexahydrophenanthridin-1-yl] acetate is sourced from PubChem (CID 22812608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).