6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one

C27H31NO4 — CID 70375008

IUPAC6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one
SMILESCC(CCCc1ccccc1)Oc1ccc2c(c1)C1=C(O)CC(O)CC1N1CCC(=O)C21
InChIInChI=1S/C27H31NO4/c1-17(6-5-9-18-7-3-2-4-8-18)32-20-10-11-21-22(16-20)26-23(14-19(29)15-25(26)31)28-13-12-24(30)27(21)28/h2-4,7-8,10-11,16-17,19,23,27,29,31H,5-6,9,12-15H2,1H3
InChIKeyBLLFMCKZDQMODV-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.60
Rot. Bonds6

About 6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one

6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one (PubChem CID 70375008) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one.

Molecular Properties

Compound Name6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one
PubChem CID70375008
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one
SMILESCC(CCCc1ccccc1)Oc1ccc2c(c1)C1=C(O)CC(O)CC1N1CCC(=O)C21
InChIInChI=1S/C27H31NO4/c1-17(6-5-9-18-7-3-2-4-8-18)32-20-10-11-21-22(16-20)26-23(14-19(29)15-25(26)31)28-13-12-24(30)27(21)28/h2-4,7-8,10-11,16-17,19,23,27,29,31H,5-6,9,12-15H2,1H3
InChIKeyBLLFMCKZDQMODV-UHFFFAOYSA-N
XLogP4.60
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
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
(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
[(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
[(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
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
CID 70374852
(2R)-5-hydroxy-2-methyl-4-oxo-3-(3-oxobutyl)-7-(5-phenylpentan-2-yloxy)-2,3-dihydroquinoline-1-carbaldehyde
CID 117066028
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
(6S,6aR)-1-hydroxy-6-methyl-3-[(2R)-5-phenylpentan-2-yl]oxy-6,6a,7,8-tetrahydro-5H-phenanthridin-9-one
CID 102204762
1-(2-methyl-5-phenylpentanoyl)piperidine-4-carboxylic acid
CID 120512247
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 6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one?
The IUPAC name of 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) is 6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one.
What is the SMILES notation for 6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one?
The canonical SMILES for 6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one is CC(CCCc1ccccc1)Oc1ccc2c(c1)C1=C(O)CC(O)CC1N1CCC(=O)C21.
What is the InChIKey of 6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one?
The InChIKey is BLLFMCKZDQMODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-17(6-5-9-18-7-3-2-4-8-18)32-20-10-11-21-22(16-20)26-23(14-19(29)15-25(26)31)28-13-12-24(30)27(21)28/h2-4,7-8,10-11,16-17,19,23,27,29,31H,5-6,9,12-15H2,1H3.
What are the key properties of 6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one?
6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one has a molecular weight of 433.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-10-(5-phenylpentan-2-yloxy)-3,4a,5,6,7,12b-hexahydro-2H-pyrrolo[1,2-f]phenanthridin-1-one is sourced from PubChem (CID 70375008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).