(8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H28O3 — CID 154207080

IUPAC(8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOC1=C2C(C)=C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIInChI=1S/C21H28O3/c1-12-11-13-14-5-6-17(23)20(14,2)9-7-15(13)21(3)10-8-16(22)19(24-4)18(12)21/h11,13-15H,5-10H2,1-4H3/t13-,14-,15-,20-,21+/m0/s1
InChIKeyAOKAYIQWVHGDBX-DZFIUHNSSA-N
MW328.45 g/mol
LogP4.23
Rot. Bonds1

About (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 154207080) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID154207080
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESCOC1=C2C(C)=C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIInChI=1S/C21H28O3/c1-12-11-13-14-5-6-17(23)20(14,2)9-7-15(13)21(3)10-8-16(22)19(24-4)18(12)21/h11,13-15H,5-10H2,1-4H3/t13-,14-,15-,20-,21+/m0/s1
InChIKeyAOKAYIQWVHGDBX-DZFIUHNSSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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(2R,8R,9S,10R,13S,14S)-2-ethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378165
(2R,8R,9S,10R,13S,14S)-2-methoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 101378166

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 154207080) is (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is COC1=C2C(C)=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-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is AOKAYIQWVHGDBX-DZFIUHNSSA-N. The full InChI is InChI=1S/C21H28O3/c1-12-11-13-14-5-6-17(23)20(14,2)9-7-15(13)21(3)10-8-16(22)19(24-4)18(12)21/h11,13-15H,5-10H2,1-4H3/t13-,14-,15-,20-,21+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 328.45 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-methoxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 154207080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).