17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H30O3 — CID 70809060

IUPAC17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1CC2C(C(=O)CO)CCC2C2CCC3=CC(=O)CCC3(C)C12
InChIInChI=1S/C21H30O3/c1-12-9-18-15(5-6-16(18)19(24)11-22)17-4-3-13-10-14(23)7-8-21(13,2)20(12)17/h10,12,15-18,20,22H,3-9,11H2,1-2H3
InChIKeyUHJLAYCOTMABOO-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.55
Rot. Bonds2

About 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70809060) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70809060
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC1CC2C(C(=O)CO)CCC2C2CCC3=CC(=O)CCC3(C)C12
InChIInChI=1S/C21H30O3/c1-12-9-18-15(5-6-16(18)19(24)11-22)17-4-3-13-10-14(23)7-8-21(13,2)20(12)17/h10,12,15-18,20,22H,3-9,11H2,1-2H3
InChIKeyUHJLAYCOTMABOO-UHFFFAOYSA-N
XLogP3.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
11,16-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4588595
[2-(10-methyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 90455059
(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,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
(10R)-10,17-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135018372
(8R,9R,10R,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124770616
(8S,9R,10S,13R,14R,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162968029
(8R,9S,10R,13S,14S,15R,17S)-17-hydroxy-10,13,15-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 18655913
(8S,9S,10R,13S,14S,17S)-16-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355718
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
(8S,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14861173

Frequently Asked Questions

What is the IUPAC name of 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70809060) is 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC1CC2C(C(=O)CO)CCC2C2CCC3=CC(=O)CCC3(C)C12.
What is the InChIKey of 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UHJLAYCOTMABOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-12-9-18-15(5-6-16(18)19(24)11-22)17-4-3-13-10-14(23)7-8-21(13,2)20(12)17/h10,12,15-18,20,22H,3-9,11H2,1-2H3.
What are the key properties of 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 330.47 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-hydroxyacetyl)-10,11-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70809060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).