(4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one

C18H22O — CID 135021337

IUPAC(4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@H]1c3ccccc3C[C@@H]12
InChIInChI=1S/C18H22O/c1-18-9-8-14(19)11-13(18)6-7-16-15-5-3-2-4-12(15)10-17(16)18/h2-5,13,16-17H,6-11H2,1H3/t13-,16-,17-,18-/m0/s1
InChIKeyBSNGOSGNIZWVFG-MGHWNKPDSA-N
MW254.37 g/mol
LogP4.11
Rot. Bonds

About (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one

(4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one (PubChem CID 135021337) has the molecular formula C18H22O and a molecular weight of 254.37 g/mol. Its IUPAC name is (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one.

Molecular Properties

Compound Name(4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one
PubChem CID135021337
Molecular FormulaC18H22O
Molecular Weight254.37 g/mol
Exact Mass254.17
IUPAC Name(4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@H]1c3ccccc3C[C@@H]12
InChIInChI=1S/C18H22O/c1-18-9-8-14(19)11-13(18)6-7-16-15-5-3-2-4-12(15)10-17(16)18/h2-5,13,16-17H,6-11H2,1H3/t13-,16-,17-,18-/m0/s1
InChIKeyBSNGOSGNIZWVFG-MGHWNKPDSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5S,8S,9R,10R,13S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 124916841
17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 2751561
ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol
CID 142045760
(8R,9S,10S,13R,17R)-17-ethenyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 67237053
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11872176
[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one?
The IUPAC name of (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one (CID 135021337) is (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one.
What is the SMILES notation for (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one?
The canonical SMILES for (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one is C[C@]12CCC(=O)C[C@@H]1CC[C@H]1c3ccccc3C[C@@H]12.
What is the InChIKey of (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one?
The InChIKey is BSNGOSGNIZWVFG-MGHWNKPDSA-N. The full InChI is InChI=1S/C18H22O/c1-18-9-8-14(19)11-13(18)6-7-16-15-5-3-2-4-12(15)10-17(16)18/h2-5,13,16-17H,6-11H2,1H3/t13-,16-,17-,18-/m0/s1.
What are the key properties of (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one?
(4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one has a molecular weight of 254.37 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,11aS,11bS)-11b-methyl-2,4,4a,5,6,6a,11,11a-octahydro-1H-benzo[a]fluoren-3-one is sourced from PubChem (CID 135021337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).