(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

C22H30O3 — CID 15858957

IUPAC(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H30O3/c1-12-9-17-15-11-19(25)18-10-14(24)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)23/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17+,20-,21-,22+/m1/s1
InChIKeyODESGXAGSONCLG-FIYQEQDXSA-N
MW342.48 g/mol
LogP4.15
Rot. Bonds1

About (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (PubChem CID 15858957) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID15858957
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H30O3/c1-12-9-17-15-11-19(25)18-10-14(24)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)23/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17+,20-,21-,22+/m1/s1
InChIKeyODESGXAGSONCLG-FIYQEQDXSA-N
XLogP4.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione with MolForge

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Related Compounds

(8S,9R,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11872193
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-dioxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 10925993
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633
1-[(8S,9S,10R,13S,14S,16R,17S)-3-ethoxy-6,10,13,16-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 154195409
10,13-dimethyl-17-propan-2-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 76584001
(8S,9S,10R,13S,14S,16S,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67780269
10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 20713612
(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70556333
1-[(8S,9S,10R,13S,14S,16S,17S)-3-hydroxy-6,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67635855
(8S,9S,10R,13S,14S,17R)-17-acetyl-16-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 148549931
(8S,9R,10R,13R,14S)-10,13-dimethyl-1,2,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthrene-3,6,16-trione
CID 57440561
1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124828752

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (CID 15858957) is (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is ODESGXAGSONCLG-FIYQEQDXSA-N. The full InChI is InChI=1S/C22H30O3/c1-12-9-17-15-11-19(25)18-10-14(24)5-7-21(18,3)16(15)6-8-22(17,4)20(12)13(2)23/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17+,20-,21-,22+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
(8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 342.48 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,16R,17S)-17-acetyl-10,13,16-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 15858957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).