17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione

C22H30O3 — CID 157026692

IUPAC17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
SMILESCC(=O)C1CCC2C1(C)CCC1C3(C)CCC(=O)C=C3C(=O)CC12C
InChIInChI=1S/C22H30O3/c1-13(23)15-5-6-18-20(15,2)10-8-19-21(3)9-7-14(24)11-16(21)17(25)12-22(18,19)4/h11,15,18-19H,5-10,12H2,1-4H3
InChIKeyOIJUONRVNRHRAJ-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.29
Rot. Bonds1

About 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione

17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione (PubChem CID 157026692) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
PubChem CID157026692
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
SMILESCC(=O)C1CCC2C1(C)CCC1C3(C)CCC(=O)C=C3C(=O)CC12C
InChIInChI=1S/C22H30O3/c1-13(23)15-5-6-18-20(15,2)10-8-19-21(3)9-7-14(24)11-16(21)17(25)12-22(18,19)4/h11,15,18-19H,5-10,12H2,1-4H3
InChIKeyOIJUONRVNRHRAJ-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione with MolForge

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Related Compounds

17-acetyl-10,13-dimethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,11-trione
CID 3799600
(13S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 66668707
(8S,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methyl acetate
CID 168893715
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
17-acetyl-10,13-dimethyl-6-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 23579367
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278

Frequently Asked Questions

What is the IUPAC name of 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione (CID 157026692) is 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione is CC(=O)C1CCC2C1(C)CCC1C3(C)CCC(=O)C=C3C(=O)CC12C.
What is the InChIKey of 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is OIJUONRVNRHRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-13(23)15-5-6-18-20(15,2)10-8-19-21(3)9-7-14(24)11-16(21)17(25)12-22(18,19)4/h11,15,18-19H,5-10,12H2,1-4H3.
What are the key properties of 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione?
17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 342.48 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 157026692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).