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

C26H30O2 — CID 10738189

IUPAC(8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C(Cc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H30O2/c1-25-12-10-19(27)16-23(25)18(14-17-6-4-3-5-7-17)15-20-21-8-9-24(28)26(21,2)13-11-22(20)25/h3-7,15-16,20-22H,8-14H2,1-2H3/t20-,21-,22-,25+,26-/m0/s1
InChIKeyRCHPIVYWDYDQHI-SHGLSTRNSA-N
MW374.52 g/mol
LogP5.48
Rot. Bonds2

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

(8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 10738189) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-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)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID10738189
Molecular FormulaC26H30O2
Molecular Weight374.52 g/mol
Exact Mass374.22
IUPAC Name(8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC(=O)C=C1C(Cc1ccccc1)=C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C26H30O2/c1-25-12-10-19(27)16-23(25)18(14-17-6-4-3-5-7-17)15-20-21-8-9-24(28)26(21,2)13-11-22(20)25/h3-7,15-16,20-22H,8-14H2,1-2H3/t20-,21-,22-,25+,26-/m0/s1
InChIKeyRCHPIVYWDYDQHI-SHGLSTRNSA-N
XLogP5.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-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)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 10738189) is (8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-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)-6-benzyl-10,13-dimethyl-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)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC(=O)C=C1C(Cc1ccccc1)=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)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is RCHPIVYWDYDQHI-SHGLSTRNSA-N. The full InChI is InChI=1S/C26H30O2/c1-25-12-10-19(27)16-23(25)18(14-17-6-4-3-5-7-17)15-20-21-8-9-24(28)26(21,2)13-11-22(20)25/h3-7,15-16,20-22H,8-14H2,1-2H3/t20-,21-,22-,25+,26-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10R,13S,14S)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 374.52 g/mol, XLogP of 5.48, 2 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)-6-benzyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 10738189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).