(8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

C21H28O4 — CID 175114321

IUPAC(8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
SMILESC[C@]12C(=O)C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CC(O)O
InChIInChI=1S/C21H28O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-19(24)25)21(16,2)18(23)11-17(15)20/h3,5,9,13,15-17,19,24-25H,4,6-8,10-11H2,1-2H3/t13-,15+,16+,17+,20+,21-/m1/s1
InChIKeyDDVRKLLPUIJOAR-KOAXJJDHSA-N
MW344.45 g/mol
LogP2.79
Rot. Bonds2

About (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

(8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione (PubChem CID 175114321) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
PubChem CID175114321
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
SMILESC[C@]12C(=O)C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CC(O)O
InChIInChI=1S/C21H28O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-19(24)25)21(16,2)18(23)11-17(15)20/h3,5,9,13,15-17,19,24-25H,4,6-8,10-11H2,1-2H3/t13-,15+,16+,17+,20+,21-/m1/s1
InChIKeyDDVRKLLPUIJOAR-KOAXJJDHSA-N
XLogP2.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
The IUPAC name of (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione (CID 175114321) is (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione.
What is the SMILES notation for (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
The canonical SMILES for (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione is C[C@]12C(=O)C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2CC(O)O.
What is the InChIKey of (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
The InChIKey is DDVRKLLPUIJOAR-KOAXJJDHSA-N. The full InChI is InChI=1S/C21H28O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-19(24)25)21(16,2)18(23)11-17(15)20/h3,5,9,13,15-17,19,24-25H,4,6-8,10-11H2,1-2H3/t13-,15+,16+,17+,20+,21-/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione?
(8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione has a molecular weight of 344.45 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S,17R)-17-(2,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione is sourced from PubChem (CID 175114321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).