13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione

C19H28O3 — CID 163758790

IUPAC13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCCC12CCC3C4CCC(=O)CC4CCC3C1C(O)CC2=O
InChIInChI=1S/C19H28O3/c1-2-19-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)18(19)16(21)10-17(19)22/h11,13-16,18,21H,2-10H2,1H3
InChIKeyLWJMUDLOWHTXBX-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.14
Rot. Bonds1

About 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione

13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 163758790) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID163758790
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESCCC12CCC3C4CCC(=O)CC4CCC3C1C(O)CC2=O
InChIInChI=1S/C19H28O3/c1-2-19-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)18(19)16(21)10-17(19)22/h11,13-16,18,21H,2-10H2,1H3
InChIKeyLWJMUDLOWHTXBX-UHFFFAOYSA-N
XLogP3.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10R,13R,14S,15S)-13-ethyl-15-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 142781968
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
(5S,8S,9R,10R,13S,14S,17R)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124911649
(8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18647774
2,4,5,6,7,8,9,10,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 90303644
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;molecular hydrogen
CID 145130065
CID 164708089
CID 164708089
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
(5S,9R,14R)-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-one
CID 118900391
(5S,8R,9R,10S,13R,14S,17S)-13,17-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54770094
(5S,8R,9R,10S,13S,14S,17S)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentadeuterioethyl)-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71316184
CID 164708102
CID 164708102

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 163758790) is 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione is CCC12CCC3C4CCC(=O)CC4CCC3C1C(O)CC2=O.
What is the InChIKey of 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is LWJMUDLOWHTXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-2-19-8-7-14-13-6-4-12(20)9-11(13)3-5-15(14)18(19)16(21)10-17(19)22/h11,13-16,18,21H,2-10H2,1H3.
What are the key properties of 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione?
13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 304.43 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-15-hydroxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 163758790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).