(7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one

C20H30O2 — CID 22791532

IUPAC(7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
SMILESCCC(O)[C@@]1(C)CCC2=C3CCC(=O)C=C3CC[C@H]2[C@@H]1CC
InChIInChI=1S/C20H30O2/c1-4-18-17-8-6-13-12-14(21)7-9-15(13)16(17)10-11-20(18,3)19(22)5-2/h12,17-19,22H,4-11H2,1-3H3/t17-,18+,19?,20+/m1/s1
InChIKeyMBULLDWNAOVHKC-FBUBALKHSA-N
MW302.46 g/mol
LogP4.58
Rot. Bonds3

About (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one

(7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one (PubChem CID 22791532) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
PubChem CID22791532
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
SMILESCCC(O)[C@@]1(C)CCC2=C3CCC(=O)C=C3CC[C@H]2[C@@H]1CC
InChIInChI=1S/C20H30O2/c1-4-18-17-8-6-13-12-14(21)7-9-15(13)16(17)10-11-20(18,3)19(22)5-2/h12,17-19,22H,4-11H2,1-3H3/t17-,18+,19?,20+/m1/s1
InChIKeyMBULLDWNAOVHKC-FBUBALKHSA-N
XLogP4.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(8aS)-8-ethyl-7-methyl-7-propyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one
CID 54371467
(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)-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
17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 14682214
(13S)-17-but-1-ynyl-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59976978
(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 59048073
(8S,13R,14S)-13-(hydroxymethyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70261450
(8S,13S,14S,17S)-17-[(2S)-2-hydroxypropanoyl]-13-methyl-17-(trideuteriomethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 162640451
(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,17S)-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 164522384
(17R)-17-ethenyl-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54277728

Frequently Asked Questions

What is the IUPAC name of (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The IUPAC name of (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one (CID 22791532) is (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one.
What is the SMILES notation for (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The canonical SMILES for (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one is CCC(O)[C@@]1(C)CCC2=C3CCC(=O)C=C3CC[C@H]2[C@@H]1CC.
What is the InChIKey of (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
The InChIKey is MBULLDWNAOVHKC-FBUBALKHSA-N. The full InChI is InChI=1S/C20H30O2/c1-4-18-17-8-6-13-12-14(21)7-9-15(13)16(17)10-11-20(18,3)19(22)5-2/h12,17-19,22H,4-11H2,1-3H3/t17-,18+,19?,20+/m1/s1.
What are the key properties of (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one?
(7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S,8aS)-8-ethyl-7-(1-hydroxypropyl)-7-methyl-3,4,5,6,8,8a,9,10-octahydrophenanthren-2-one is sourced from PubChem (CID 22791532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).