(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one

C28H31NO3 — CID 88616541

IUPAC(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
SMILESC[C@H](CCCc1ccccc1)Oc1ccc2c(c1)=C1C(O)=CC(=O)CN1[C@H]1CCCCC=21
InChIInChI=1S/C28H31NO3/c1-19(8-7-11-20-9-3-2-4-10-20)32-22-14-15-23-24-12-5-6-13-26(24)29-18-21(30)16-27(31)28(29)25(23)17-22/h2-4,9-10,14-17,19,26,31H,5-8,11-13,18H2,1H3/t19-,26+/m1/s1
InChIKeyBAGZUPRJOJWCJB-BCHFMIIMSA-N
MW429.56 g/mol
LogP4.02
Rot. Bonds6

About (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one

(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one (PubChem CID 88616541) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one.

Molecular Properties

Compound Name(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
PubChem CID88616541
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one
SMILESC[C@H](CCCc1ccccc1)Oc1ccc2c(c1)=C1C(O)=CC(=O)CN1[C@H]1CCCCC=21
InChIInChI=1S/C28H31NO3/c1-19(8-7-11-20-9-3-2-4-10-20)32-22-14-15-23-24-12-5-6-13-26(24)29-18-21(30)16-27(31)28(29)25(23)17-22/h2-4,9-10,14-17,19,26,31H,5-8,11-13,18H2,1H3/t19-,26+/m1/s1
InChIKeyBAGZUPRJOJWCJB-BCHFMIIMSA-N
XLogP4.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one with MolForge

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Related Compounds

(2R,4S)-2-[2-hydroxy-4-(5-phenylpentan-2-yloxy)phenyl]-1-methylpiperidin-4-ol
CID 70491557
3-(5-phenylpentan-2-yloxy)-5,6,7,8,8a,8b,9,10,11,12,12a,12b-dodecahydrotriphenylen-1-ol
CID 19856443
6-hydroxy-8-(5-phenylpentan-2-yloxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinolin-5-one
CID 19856427
[(4aR,7S)-7-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-2,3,4,4a,6,7,8,9b-octahydro-1H-pyrido[1,2-f]phenanthridin-9-yl] acetate
CID 70375149
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
[(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-[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
8-hydroxy-10-(3-oxobutyl)-6-(5-phenylpentan-2-yloxy)-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 13366691
12-phenylmethoxy-10-(5-phenylpentan-2-yloxy)-3,4,4a,4b,5,6,7,8,8a,12b-decahydro-1H-triphenylen-2-one
CID 70374852
(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
6-methyl-1-(2-methyl-5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122112872

Frequently Asked Questions

What is the IUPAC name of (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one?
The IUPAC name of (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) is (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one.
What is the SMILES notation for (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one?
The canonical SMILES for (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one is C[C@H](CCCc1ccccc1)Oc1ccc2c(c1)=C1C(O)=CC(=O)CN1[C@H]1CCCCC=21.
What is the InChIKey of (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one?
The InChIKey is BAGZUPRJOJWCJB-BCHFMIIMSA-N. The full InChI is InChI=1S/C28H31NO3/c1-19(8-7-11-20-9-3-2-4-10-20)32-22-14-15-23-24-12-5-6-13-26(24)29-18-21(30)16-27(31)28(29)25(23)17-22/h2-4,9-10,14-17,19,26,31H,5-8,11-13,18H2,1H3/t19-,26+/m1/s1.
What are the key properties of (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one?
(4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one has a molecular weight of 429.56 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-9-hydroxy-11-[(2R)-5-phenylpentan-2-yl]oxy-1,2,3,4,4a,6-hexahydropyrido[1,2-f]phenanthridin-7-one is sourced from PubChem (CID 88616541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).