(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

C20H32O2 — CID 71316184

IUPAC(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
SMILES[2H]C([2H])([2H])C([2H])([2H])[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C20H32O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1/i1D3,3D2
InChIKeyIOLODVBMNDJVOP-HCMOZAIASA-N
MW309.50 g/mol
LogP4.35
Rot. Bonds2

About (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

(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 (PubChem CID 71316184) has the molecular formula C20H32O2 and a molecular weight of 309.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71316184
Molecular FormulaC20H32O2
Molecular Weight309.50 g/mol
Exact Mass309.27
IUPAC Name(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
SMILES[2H]C([2H])([2H])C([2H])([2H])[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C20H32O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1/i1D3,3D2
InChIKeyIOLODVBMNDJVOP-HCMOZAIASA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(1R,2R,4R,6R,7S,10R,11S)-6-(hydroxymethyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-one
CID 142146851
(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
(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
(5R,8R,9R,10S,13S,14S,17S)-17-ethynyl-13-methyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 91743752
(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
(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
(8R,9R,10S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 90751497
2,4,5,6,7,8,9,10,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 90303644
(5S,10S,13R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 144728554
CID 164708089
CID 164708089

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]C([2H])([2H])C([2H])([2H])[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is IOLODVBMNDJVOP-HCMOZAIASA-N. The full InChI is InChI=1S/C20H32O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-/m0/s1/i1D3,3D2.
What are the key properties of (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?
(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 has a molecular weight of 309.50 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71316184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).