(8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C20H28O2 — CID 68858250

IUPAC(8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(O)C4=C3CC[C@]12C
InChIInChI=1S/C20H28O2/c1-3-13-5-7-17-15-6-4-12-10-14(21)11-18(22)19(12)16(15)8-9-20(13,17)2/h10,13,15,17-18,22H,3-9,11H2,1-2H3/t13-,15-,17+,18?,20-/m1/s1
InChIKeyRHPXKCQUTWOOCK-FUFYMBBESA-N
MW300.44 g/mol
LogP4.19
Rot. Bonds1

About (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 68858250) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID68858250
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(O)C4=C3CC[C@]12C
InChIInChI=1S/C20H28O2/c1-3-13-5-7-17-15-6-4-12-10-14(21)11-18(22)19(12)16(15)8-9-20(13,17)2/h10,13,15,17-18,22H,3-9,11H2,1-2H3/t13-,15-,17+,18?,20-/m1/s1
InChIKeyRHPXKCQUTWOOCK-FUFYMBBESA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(1S,8S,13S,14S,17R)-1-hydroxy-17-(2-hydroxypropanoyl)-13,17-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70189814
(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-2,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70017337
17-ethyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 20713714
(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
(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
(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
17-ethyl-13-methyl-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 177036163
(7S,17S)-17-ethyl-6,7,13-trimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 59974531
(1S,8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 88638521
(1S,8S,13S,14S,17S)-17-hydroxy-13-methyl-1-(4-propanoylphenyl)-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70402825

Frequently Asked Questions

What is the IUPAC name of (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 68858250) is (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC(O)C4=C3CC[C@]12C.
What is the InChIKey of (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is RHPXKCQUTWOOCK-FUFYMBBESA-N. The full InChI is InChI=1S/C20H28O2/c1-3-13-5-7-17-15-6-4-12-10-14(21)11-18(22)19(12)16(15)8-9-20(13,17)2/h10,13,15,17-18,22H,3-9,11H2,1-2H3/t13-,15-,17+,18?,20-/m1/s1.
What are the key properties of (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 300.44 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13R,14S,17R)-17-ethyl-1-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 68858250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).