(10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H28O3 — CID 23645029

IUPAC(10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C21H28O3/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h8,13,16-17H,3-7,9-12H2,1-2H3/t16?,17?,20-,21+/m0/s1
InChIKeySQXJYNCVTMWQFT-ZHAWHOEGSA-N
MW328.45 g/mol
LogP4.02
Rot. Bonds3

About (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 23645029) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID23645029
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C21H28O3/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h8,13,16-17H,3-7,9-12H2,1-2H3/t16?,17?,20-,21+/m0/s1
InChIKeySQXJYNCVTMWQFT-ZHAWHOEGSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 23645029) is (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is COCC[C@]12CCC(=O)C=C1CCC1C2=CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is SQXJYNCVTMWQFT-ZHAWHOEGSA-N. The full InChI is InChI=1S/C21H28O3/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h8,13,16-17H,3-7,9-12H2,1-2H3/t16?,17?,20-,21+/m0/s1.
What are the key properties of (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 328.45 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-10-(2-methoxyethyl)-13-methyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 23645029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).