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

C27H32O2 — CID 10810323

IUPAC(8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C(CCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H32O2/c1-26-14-12-20(28)17-24(26)19(9-8-18-6-4-3-5-7-18)16-21-22-10-11-25(29)27(22,2)15-13-23(21)26/h3-7,16-17,21-23H,8-15H2,1-2H3/t21-,22-,23-,26+,27-/m0/s1
InChIKeyXJGKKKIDTXSJFB-FNVGUGSDSA-N
MW388.55 g/mol
LogP5.87
Rot. Bonds3

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

(8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 10810323) has the molecular formula C27H32O2 and a molecular weight of 388.55 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID10810323
Molecular FormulaC27H32O2
Molecular Weight388.55 g/mol
Exact Mass388.24
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C(CCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H32O2/c1-26-14-12-20(28)17-24(26)19(9-8-18-6-4-3-5-7-18)16-21-22-10-11-25(29)27(22,2)15-13-23(21)26/h3-7,16-17,21-23H,8-15H2,1-2H3/t21-,22-,23-,26+,27-/m0/s1
InChIKeyXJGKKKIDTXSJFB-FNVGUGSDSA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 68668617
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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 10810323) is (8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1C(CCc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is XJGKKKIDTXSJFB-FNVGUGSDSA-N. The full InChI is InChI=1S/C27H32O2/c1-26-14-12-20(28)17-24(26)19(9-8-18-6-4-3-5-7-18)16-21-22-10-11-25(29)27(22,2)15-13-23(21)26/h3-7,16-17,21-23H,8-15H2,1-2H3/t21-,22-,23-,26+,27-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 388.55 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-10,13-dimethyl-6-(2-phenylethyl)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 10810323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).