(1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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

C21H30O4 — CID 56934889

IUPAC(1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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
SMILES[2H]C1CC2=[13CH][13C](=O)C[C@H]([2H])[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@H](C(=O)CO)[C@@]1(C)C[C@@H]2O
InChIInChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1/i4D,8D,9+1,13+1/t4?,8-,14-,15-,16+,17-,19+,20-,21-
InChIKeyOMFXVFTZEKFJBZ-NYOWCZRQSA-N
MW350.46 g/mol
LogP2.67
Rot. Bonds2

About (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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

(1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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 (PubChem CID 56934889) has the molecular formula C21H30O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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.

Molecular Properties

Compound Name(1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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
PubChem CID56934889
Molecular FormulaC21H30O4
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name(1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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
SMILES[2H]C1CC2=[13CH][13C](=O)C[C@H]([2H])[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@H](C(=O)CO)[C@@]1(C)C[C@@H]2O
InChIInChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1/i4D,8D,9+1,13+1/t4?,8-,14-,15-,16+,17-,19+,20-,21-
InChIKeyOMFXVFTZEKFJBZ-NYOWCZRQSA-N
XLogP2.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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 with MolForge

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Related Compounds

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
(6R,8S,10R,11S,13S,14S,17S)-6,11-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 50990720
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-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
CID 154092316
(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
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
(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
2-hydroxy-1-[(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-3-methoxy-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 68599191
(8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-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
CID 54107800
[2-[(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-methylprop-2-enoate
CID 144743582
2-hydroxy-1-(11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143419347
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

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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?
The IUPAC name of (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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 (CID 56934889) is (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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.
What is the SMILES notation for (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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?
The canonical SMILES for (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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 is [2H]C1CC2=[13CH][13C](=O)C[C@H]([2H])[C@]2(C)[C@@H]2[C@@H]1[C@@H]1CC[C@H](C(=O)CO)[C@@]1(C)C[C@@H]2O.
What is the InChIKey of (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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?
The InChIKey is OMFXVFTZEKFJBZ-NYOWCZRQSA-N. The full InChI is InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1/i4D,8D,9+1,13+1/t4?,8-,14-,15-,16+,17-,19+,20-,21-.
What are the key properties of (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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?
(1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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 has a molecular weight of 350.46 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-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 is sourced from PubChem (CID 56934889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).