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

C19H26O2 — CID 70591357

IUPAC(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
SMILESC[C@]12C(=O)CCC=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h4,13-15H,3,5-11H2,1-2H3/t13-,14-,15+,18-,19-/m0/s1
InChIKeyXUVFPOPMPZDMIY-MXJLVENISA-N
MW286.42 g/mol
LogP4.09
Rot. Bonds

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

(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione (PubChem CID 70591357) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
PubChem CID70591357
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione
SMILESC[C@]12C(=O)CCC=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C19H26O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h4,13-15H,3,5-11H2,1-2H3/t13-,14-,15+,18-,19-/m0/s1
InChIKeyXUVFPOPMPZDMIY-MXJLVENISA-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 ≤ 500286.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one
CID 70362974
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
CID 58356492
CID 58356492
(3R,8R,10R,13S,14S)-3-amino-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 148678757
(3S,8R,9R,10R,13R,14S)-3-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7107315
1-ethyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 23320166
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(8R,9S,10S,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 12882269
2-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 4998366
(8R,9S,10R,13S,14S)-2,2-dihydroxy-10,13-dimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 54293074
(2R,8R,9S,10R,13S,14S)-10,13-dimethyl-2-sulfanyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 14408590

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione?
The IUPAC name of (8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione (CID 70591357) is (8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione.
What is the SMILES notation for (8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione?
The canonical SMILES for (8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione is C[C@]12C(=O)CCC=C1CC[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione?
The InChIKey is XUVFPOPMPZDMIY-MXJLVENISA-N. The full InChI is InChI=1S/C19H26O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h4,13-15H,3,5-11H2,1-2H3/t13-,14-,15+,18-,19-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione?
(8S,9R,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione has a molecular weight of 286.42 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-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-1,17-dione is sourced from PubChem (CID 70591357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).