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

C19H26O2 — CID 68913225

IUPAC(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC(=O)[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H26O2/c1-18-8-3-4-15(18)14-6-5-12-10-13(20)11-17(21)19(12,2)16(14)7-9-18/h10,14-16H,3-9,11H2,1-2H3/t14-,15-,16+,18-,19-/m0/s1
InChIKeyAKGXAJOSSXOSCH-KWWJQKEASA-N
MW286.41 g/mol
LogP4.09
Rot. Bonds

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

(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione (PubChem CID 68913225) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione
PubChem CID68913225
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC(=O)[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C19H26O2/c1-18-8-3-4-15(18)14-6-5-12-10-13(20)11-17(21)19(12,2)16(14)7-9-18/h10,14-16H,3-9,11H2,1-2H3/t14-,15-,16+,18-,19-/m0/s1
InChIKeyAKGXAJOSSXOSCH-KWWJQKEASA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 67460270
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
acetaldehyde;10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethane
CID 142955300
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(8S,9S,10R,13S,14S,16R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 123293149
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(8S,9S,10R,13S,14S)-1,1,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 121452154
(8S,9S,10R,13S,14S)-10,13-dimethyl-1-phenylsulfanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70442233
(8S,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22797419
(1S,8S,9S,10R,13S,14S)-1,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22801462
[(8S,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 123862203
(8S,9R,10R,13S,14S)-1-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 123691454

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione?
The IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione (CID 68913225) is (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione.
What is the SMILES notation for (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione?
The canonical SMILES for (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC(=O)[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione?
The InChIKey is AKGXAJOSSXOSCH-KWWJQKEASA-N. The full InChI is InChI=1S/C19H26O2/c1-18-8-3-4-15(18)14-6-5-12-10-13(20)11-17(21)19(12,2)16(14)7-9-18/h10,14-16H,3-9,11H2,1-2H3/t14-,15-,16+,18-,19-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione?
(8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione has a molecular weight of 286.41 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-dione is sourced from PubChem (CID 68913225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).