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

C20H26O4 — CID 10042279

IUPAC(8R,9S,10R,13S,14S)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESCOC1=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/C20H26O4/c1-19-8-6-13-11(12(19)4-5-16(19)23)10-15(22)17-18(24-3)14(21)7-9-20(13,17)2/h11-13H,4-10H2,1-3H3/t11-,12-,13-,19-,20+/m0/s1
InChIKeyFMMARAHEMOABLN-LYCWCRCVSA-N
MW330.42 g/mol
LogP3.24
Rot. Bonds1

About (8R,9S,10R,13S,14S)-4-methoxy-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-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione (PubChem CID 10042279) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-methoxy-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-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
PubChem CID10042279
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(8R,9S,10R,13S,14S)-4-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
SMILESCOC1=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/C20H26O4/c1-19-8-6-13-11(12(19)4-5-16(19)23)10-15(22)17-18(24-3)14(21)7-9-20(13,17)2/h11-13H,4-10H2,1-3H3/t11-,12-,13-,19-,20+/m0/s1
InChIKeyFMMARAHEMOABLN-LYCWCRCVSA-N
XLogP3.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,9S,10R,13S,14S)-4-methoxy-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-methoxy-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-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione (CID 10042279) is (8R,9S,10R,13S,14S)-4-methoxy-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-methoxy-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-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione is COC1=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-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione?
The InChIKey is FMMARAHEMOABLN-LYCWCRCVSA-N. The full InChI is InChI=1S/C20H26O4/c1-19-8-6-13-11(12(19)4-5-16(19)23)10-15(22)17-18(24-3)14(21)7-9-20(13,17)2/h11-13H,4-10H2,1-3H3/t11-,12-,13-,19-,20+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-methoxy-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-methoxy-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 330.42 g/mol, XLogP of 3.24, 1 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-methoxy-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 10042279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).