7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

C21H34O2 — CID 143829999

IUPAC7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCCCC1C2CCC3=CC(=O)CCC3(C)C2C(O)CC1(C)CC
InChIInChI=1S/C21H34O2/c1-5-7-17-16-9-8-14-12-15(22)10-11-21(14,4)19(16)18(23)13-20(17,3)6-2/h12,16-19,23H,5-11,13H2,1-4H3
InChIKeyVRFWYMGVBUEOOF-UHFFFAOYSA-N
MW318.50 g/mol
LogP4.91
Rot. Bonds3

About 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one

7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 143829999) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID143829999
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCCCC1C2CCC3=CC(=O)CCC3(C)C2C(O)CC1(C)CC
InChIInChI=1S/C21H34O2/c1-5-7-17-16-9-8-14-12-15(22)10-11-21(14,4)19(16)18(23)13-20(17,3)6-2/h12,16-19,23H,5-11,13H2,1-4H3
InChIKeyVRFWYMGVBUEOOF-UHFFFAOYSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-10,13-dimethyl-17-propylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167532189
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10R,11S,13R,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 154194507
4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 143128947
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027700
(8R,9R,10R,11S,13R,14R,17R)-11-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125027699
(2R)-2-hydroxy-2-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 73242225
(17R)-17-amino-11-hydroxy-10,13-dimethyl-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 142968379

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one (CID 143829999) is 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is CCCC1C2CCC3=CC(=O)CCC3(C)C2C(O)CC1(C)CC.
What is the InChIKey of 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is VRFWYMGVBUEOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-5-7-17-16-9-8-14-12-15(22)10-11-21(14,4)19(16)18(23)13-20(17,3)6-2/h12,16-19,23H,5-11,13H2,1-4H3.
What are the key properties of 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one?
7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 318.50 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 143829999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).