(8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one

C20H30O — CID 54371467

IUPAC(8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
SMILESCCCC1(C)CCC2=C3CCC(=O)C=C3CC[C@H]2C1CC
InChIInChI=1S/C20H30O/c1-4-11-20(3)12-10-17-16-9-7-15(21)13-14(16)6-8-18(17)19(20)5-2/h13,18-19H,4-12H2,1-3H3/t18-,19?,20?/m1/s1
InChIKeyUTMRAAZRSWDANM-XEVCZEQESA-N
MW286.46 g/mol
LogP5.61
Rot. Bonds3

About (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one

(8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one (PubChem CID 54371467) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
PubChem CID54371467
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
SMILESCCCC1(C)CCC2=C3CCC(=O)C=C3CC[C@H]2C1CC
InChIInChI=1S/C20H30O/c1-4-11-20(3)12-10-17-16-9-7-15(21)13-14(16)6-8-18(17)19(20)5-2/h13,18-19H,4-12H2,1-3H3/t18-,19?,20?/m1/s1
InChIKeyUTMRAAZRSWDANM-XEVCZEQESA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
CID 22791532
(13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59976978
(8R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7076490
(8S,13S,14S,17S)-17-hydroxy-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57495136
(8S,13R,14S)-13-(methoxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154061007
(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70261450
(17R)-17-ethenyl-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54277728
(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 164522384
(13S)-17-ethenylidene-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59958323
(8S,13S,14S,17R)-13-methyl-17-prop-1-ynyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54410469
(8S,13R,14S)-17-(1,3-dihydroxypropyl)-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 175934309
[(13S,17R)-17-(cyanomethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 67643845

Frequently Asked Questions

What is the IUPAC name of (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The IUPAC name of (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one (CID 54371467) is (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one.
What is the SMILES notation for (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The canonical SMILES for (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one is CCCC1(C)CCC2=C3CCC(=O)C=C3CC[C@H]2C1CC.
What is the InChIKey of (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The InChIKey is UTMRAAZRSWDANM-XEVCZEQESA-N. The full InChI is InChI=1S/C20H30O/c1-4-11-20(3)12-10-17-16-9-7-15(21)13-14(16)6-8-18(17)19(20)5-2/h13,18-19H,4-12H2,1-3H3/t18-,19?,20?/m1/s1.
What are the key properties of (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
(8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one has a molecular weight of 286.46 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one is sourced from PubChem (CID 54371467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).