(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

C19H24O3 — CID 57440561

IUPAC(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
SMILESC[C@]12CC[C@@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2
InChIInChI=1S/C19H24O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h7,13-15H,3-6,8-10H2,1-2H3/t13-,14-,15+,18-,19-/m1/s1
InChIKeyKJVCKVODHHOBRS-QGRWZNMESA-N
MW300.40 g/mol
LogP3.27
Rot. Bonds

About (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

(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 (PubChem CID 57440561) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57440561
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2
InChIInChI=1S/C19H24O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h7,13-15H,3-6,8-10H2,1-2H3/t13-,14-,15+,18-,19-/m1/s1
InChIKeyKJVCKVODHHOBRS-QGRWZNMESA-N
XLogP3.27
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(8S,9R,10R,13R,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 57440560
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
tert-butyl (3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-2,7-dioxo-1,3,3a,3b,4,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridine-5-carboxylate
CID 54538851
[(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
(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
(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,6,17-trione
CID 12985712
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
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-2,7-dione
CID 57249036
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(8S,9S,10R,11S,13R,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 154194507
(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 90435765
(8S,9S,10R,13R,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 154102223

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2.
What is the InChIKey of (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?
The InChIKey is KJVCKVODHHOBRS-QGRWZNMESA-N. The full InChI is InChI=1S/C19H24O3/c1-18-5-4-14-13(15(18)8-12(21)10-18)9-17(22)16-7-11(20)3-6-19(14,16)2/h7,13-15H,3-6,8-10H2,1-2H3/t13-,14-,15+,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 300.40 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57440561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).