(8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione

C21H28O4 — CID 10450197

IUPAC(8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESCCOC1=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIInChI=1S/C21H28O4/c1-4-25-19-15(22)8-10-21(3)14-7-9-20(2)13(5-6-17(20)24)12(14)11-16(23)18(19)21/h12-14H,4-11H2,1-3H3/t12-,13-,14-,20-,21+/m0/s1
InChIKeyRXKRQWBEYJBRJA-SVYLRGBCSA-N
MW344.45 g/mol
LogP3.63
Rot. Bonds2

About (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione

(8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione (PubChem CID 10450197) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
PubChem CID10450197
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESCCOC1=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIInChI=1S/C21H28O4/c1-4-25-19-15(22)8-10-21(3)14-7-9-20(2)13(5-6-17(20)24)12(14)11-16(23)18(19)21/h12-14H,4-11H2,1-3H3/t12-,13-,14-,20-,21+/m0/s1
InChIKeyRXKRQWBEYJBRJA-SVYLRGBCSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione (CID 10450197) is (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione is CCOC1=C2C(=O)C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The InChIKey is RXKRQWBEYJBRJA-SVYLRGBCSA-N. The full InChI is InChI=1S/C21H28O4/c1-4-25-19-15(22)8-10-21(3)14-7-9-20(2)13(5-6-17(20)24)12(14)11-16(23)18(19)21/h12-14H,4-11H2,1-3H3/t12-,13-,14-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
(8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione has a molecular weight of 344.45 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-ethoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione is sourced from PubChem (CID 10450197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).