(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione

C21H26O5 — CID 121225242

IUPAC(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)[13C](=O)[13CH2]O
InChIInChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1/i8D2,11+1,17+1
InChIKeyXOFYZVNMUHMLCC-HQVDWGAJSA-N
MW362.43 g/mol
LogP1.77
Rot. Bonds2

About (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione

(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 121225242) has the molecular formula C21H26O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID121225242
Molecular FormulaC21H26O5
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)[13C](=O)[13CH2]O
InChIInChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1/i8D2,11+1,17+1
InChIKeyXOFYZVNMUHMLCC-HQVDWGAJSA-N
XLogP1.77
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

sodium;hydride;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 174522792
disodium;butanedioate;(8R,9R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione;(10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 67336107
(8S,9S,10R,13S,14S,16S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 94029849
17-(2,2-dihydroxyacetyl)-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 86210504
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 69171008
(8S,9S,10R,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-11-one
CID 155137459
3-hydroxy-4-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
CID 91873490
(17R)-17-hydroxy-10,13-dimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 58480579
(10S,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 22875424
17-(ethoxyphosphanylmethoxy)-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
CID 142963621
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-aminopentanoate
CID 171573312

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione (CID 121225242) is (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione is [2H]C1([2H])C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)[13C](=O)[13CH2]O.
What is the InChIKey of (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is XOFYZVNMUHMLCC-HQVDWGAJSA-N. The full InChI is InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1/i8D2,11+1,17+1.
What are the key properties of (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione?
(8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 362.43 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17R)-16,16-dideuterio-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15-hexahydro-6H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 121225242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).