(6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C25H30O3 — CID 46939058

IUPAC(6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1[C@@H](c1ccc(O)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H30O3/c1-24-11-9-17(27)13-22(24)18(15-3-5-16(26)6-4-15)14-19-20-7-8-23(28)25(20,2)12-10-21(19)24/h3-6,13,18-21,26H,7-12,14H2,1-2H3/t18-,19+,20+,21+,24-,25+/m1/s1
InChIKeyGISMYBZYAIMWAU-QDRUZAQNSA-N
MW378.51 g/mol
LogP5.19
Rot. Bonds1

About (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 46939058) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID46939058
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name(6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1[C@@H](c1ccc(O)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H30O3/c1-24-11-9-17(27)13-22(24)18(15-3-5-16(26)6-4-15)14-19-20-7-8-23(28)25(20,2)12-10-21(19)24/h3-6,13,18-21,26H,7-12,14H2,1-2H3/t18-,19+,20+,21+,24-,25+/m1/s1
InChIKeyGISMYBZYAIMWAU-QDRUZAQNSA-N
XLogP5.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 46939058) is (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1[C@@H](c1ccc(O)cc1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is GISMYBZYAIMWAU-QDRUZAQNSA-N. The full InChI is InChI=1S/C25H30O3/c1-24-11-9-17(27)13-22(24)18(15-3-5-16(26)6-4-15)14-19-20-7-8-23(28)25(20,2)12-10-21(19)24/h3-6,13,18-21,26H,7-12,14H2,1-2H3/t18-,19+,20+,21+,24-,25+/m1/s1.
What are the key properties of (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 378.51 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10R,13S,14S)-6-(4-hydroxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 46939058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).