(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C20H30O2 — CID 71750587

IUPAC(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(C)O)[C@@]2(C)CC([2H])([2H])C1=O
InChIInChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20-/m1/s1/i4D2,6D2,12D
InChIKeyGCKMFJBGXUYNAG-XVUTXLJCSA-N
MW307.49 g/mol
LogP4.27
Rot. Bonds

About (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 71750587) has the molecular formula C20H30O2 and a molecular weight of 307.49 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID71750587
Molecular FormulaC20H30O2
Molecular Weight307.49 g/mol
Exact Mass307.26
IUPAC Name(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(C)O)[C@@]2(C)CC([2H])([2H])C1=O
InChIInChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20-/m1/s1/i4D2,6D2,12D
InChIKeyGCKMFJBGXUYNAG-XVUTXLJCSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 59476905
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
[1,1-dideuterio-2-[(8S,9S,10R,13S,14S,17S)-2,2,4,6,6,17-hexadeuterio-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate
CID 71315434
(2R,8R,9S,10R,13R,14R,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11890293
(8S,9S,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-2-methylidene-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 7213717
(6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 71748895
(8S,9R,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 124898787
(8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 163028332
(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(17S)-17-hydroxy-4,4,10,13,17-pentamethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 117066143
(17S)-17-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 24944350
(8S,9S,10S,13S,14S,17S)-2,17-dihydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57376006

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 71750587) is (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is [2H]C1=C2C([2H])([2H])C[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(C)O)[C@@]2(C)CC([2H])([2H])C1=O.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is GCKMFJBGXUYNAG-XVUTXLJCSA-N. The full InChI is InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20-/m1/s1/i4D2,6D2,12D.
What are the key properties of (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 307.49 g/mol, XLogP of 4.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71750587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).