(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C21H30O4 — CID 163483092

IUPAC(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(CO)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H30O4/c1-12(23)16-5-6-17-15-4-3-13-9-14(24)7-8-21(13,11-22)19(15)18(25)10-20(16,17)2/h13,15-17,19,22H,3-11H2,1-2H3/t13-,15-,16+,17-,19+,20+,21+/m0/s1
InChIKeyCGGDXDYPCQEJRW-DIGXBJOVSA-N
MW346.47 g/mol
LogP2.95
Rot. Bonds2

About (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 163483092) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID163483092
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(CO)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C21H30O4/c1-12(23)16-5-6-17-15-4-3-13-9-14(24)7-8-21(13,11-22)19(15)18(25)10-20(16,17)2/h13,15-17,19,22H,3-11H2,1-2H3/t13-,15-,16+,17-,19+,20+,21+/m0/s1
InChIKeyCGGDXDYPCQEJRW-DIGXBJOVSA-N
XLogP2.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
(5S,8S,9S,10S,13S,14S,17S)-17-hexanoyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 154426212
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
2-[(8S,9S,10S,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 154109523
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
(5S,10S,11R,13S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146293030
4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 99568259
(5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,4,5,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 125027942
3-(3-acetyl-3a,6-dimethyl-5,7-dioxo-2,3,4,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid
CID 75015518
(3S,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
CID 134451811

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 163483092) is (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(CO)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is CGGDXDYPCQEJRW-DIGXBJOVSA-N. The full InChI is InChI=1S/C21H30O4/c1-12(23)16-5-6-17-15-4-3-13-9-14(24)7-8-21(13,11-22)19(15)18(25)10-20(16,17)2/h13,15-17,19,22H,3-11H2,1-2H3/t13-,15-,16+,17-,19+,20+,21+/m0/s1.
What are the key properties of (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 346.47 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10-(hydroxymethyl)-13-methyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 163483092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).