(2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol

C20H36O — CID 163731043

IUPAC(2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol
SMILESCCC[C@@]1(O)CCC2C(CCC3C(CC)C(C)CCC23)C1
InChIInChI=1S/C20H36O/c1-4-11-20(21)12-10-17-15(13-20)7-9-18-16(5-2)14(3)6-8-19(17)18/h14-19,21H,4-13H2,1-3H3/t14?,15?,16?,17?,18?,19?,20-/m1/s1
InChIKeyKZOFZURRLKCPBO-SXVGOASOSA-N
MW292.51 g/mol
LogP5.42
Rot. Bonds3

About (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol

(2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol (PubChem CID 163731043) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol.

Molecular Properties

Compound Name(2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol
PubChem CID163731043
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name(2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol
SMILESCCC[C@@]1(O)CCC2C(CCC3C(CC)C(C)CCC23)C1
InChIInChI=1S/C20H36O/c1-4-11-20(21)12-10-17-15(13-20)7-9-18-16(5-2)14(3)6-8-19(17)18/h14-19,21H,4-13H2,1-3H3/t14?,15?,16?,17?,18?,19?,20-/m1/s1
InChIKeyKZOFZURRLKCPBO-SXVGOASOSA-N
XLogP5.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

8-ethyl-2,7-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol
CID 123212756
1-[(3R,5R,8R,9R,10S,13S,14S,17R)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167349833
(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 167349897
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146660065
(3R,5R,8R,9R,10S,13S,14S,17S)-17-(1-hydroxypropan-2-yl)-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 169292573
ethyl (4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-12a-methyl-1-oxo-8-propyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysene-2-carboxylate
CID 166042238
(2R,4aS,6S)-2,6-dipropyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 18603399
4-[(2R)-2-[(3R,5R,8R,9R,10S,13R,14S,17R)-3-hydroxy-13-methyl-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]benzonitrile
CID 146659472
(3R,5R,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(2R)-1-(5-methylpyrazin-2-yl)propan-2-yl]-3-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167349904
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
(3R,5R,8R,9R,10S,13R,14S,17S)-3-(methoxymethyl)-13-methyl-17-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134274910
(3R,5S,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130330233

Frequently Asked Questions

What is the IUPAC name of (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol?
The IUPAC name of (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol (CID 163731043) is (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol.
What is the SMILES notation for (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol?
The canonical SMILES for (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol is CCC[C@@]1(O)CCC2C(CCC3C(CC)C(C)CCC23)C1.
What is the InChIKey of (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol?
The InChIKey is KZOFZURRLKCPBO-SXVGOASOSA-N. The full InChI is InChI=1S/C20H36O/c1-4-11-20(21)12-10-17-15(13-20)7-9-18-16(5-2)14(3)6-8-19(17)18/h14-19,21H,4-13H2,1-3H3/t14?,15?,16?,17?,18?,19?,20-/m1/s1.
What are the key properties of (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol?
(2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol has a molecular weight of 292.51 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-ethyl-7-methyl-2-propyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-1H-phenanthren-2-ol is sourced from PubChem (CID 163731043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).