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

C27H32O2 — CID 68668617

IUPAC(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H32O2/c1-26-14-12-21(28)17-20(26)16-19(9-8-18-6-4-3-5-7-18)25-22-10-11-24(29)27(22,2)15-13-23(25)26/h3-7,12,14,17,19,22-23,25H,8-11,13,15-16H2,1-2H3/t19-,22+,23+,25+,26+,27+/m1/s1
InChIKeyCVZWLEKWQMZIPS-AYEIPMSGSA-N
MW388.55 g/mol
LogP5.72
Rot. Bonds3

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

(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 68668617) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID68668617
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H32O2/c1-26-14-12-21(28)17-20(26)16-19(9-8-18-6-4-3-5-7-18)25-22-10-11-24(29)27(22,2)15-13-23(25)26/h3-7,12,14,17,19,22-23,25H,8-11,13,15-16H2,1-2H3/t19-,22+,23+,25+,26+,27+/m1/s1
InChIKeyCVZWLEKWQMZIPS-AYEIPMSGSA-N
XLogP5.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 68668617) is (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12C=CC(=O)C=C1C[C@@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is CVZWLEKWQMZIPS-AYEIPMSGSA-N. The full InChI is InChI=1S/C27H32O2/c1-26-14-12-21(28)17-20(26)16-19(9-8-18-6-4-3-5-7-18)25-22-10-11-24(29)27(22,2)15-13-23(25)26/h3-7,12,14,17,19,22-23,25H,8-11,13,15-16H2,1-2H3/t19-,22+,23+,25+,26+,27+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?
(7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 388.55 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 68668617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).