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

C26H28N2O2 — CID 68753671

IUPAC(8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESC[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3nc4ccccc4[nH]3)=CC[C@@H]12
InChIInChI=1S/C26H28N2O2/c1-25-12-10-18-16(14-23(30)20-13-15(29)9-11-26(18,20)2)17(25)7-8-19(25)24-27-21-5-3-4-6-22(21)28-24/h3-6,8,13,16-18H,7,9-12,14H2,1-2H3,(H,27,28)/t16-,17-,18-,25-,26+/m0/s1
InChIKeyUNFBBYHTURYPMP-XRGACPPHSA-N
MW400.52 g/mol
LogP5.27
Rot. Bonds1

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

(8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (PubChem CID 68753671) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID68753671
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESC[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3nc4ccccc4[nH]3)=CC[C@@H]12
InChIInChI=1S/C26H28N2O2/c1-25-12-10-18-16(14-23(30)20-13-15(29)9-11-26(18,20)2)17(25)7-8-19(25)24-27-21-5-3-4-6-22(21)28-24/h3-6,8,13,16-18H,7,9-12,14H2,1-2H3,(H,27,28)/t16-,17-,18-,25-,26+/m0/s1
InChIKeyUNFBBYHTURYPMP-XRGACPPHSA-N
XLogP5.27
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of (8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (CID 68753671) is (8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is C[C@]12CCC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3nc4ccccc4[nH]3)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is UNFBBYHTURYPMP-XRGACPPHSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-25-12-10-18-16(14-23(30)20-13-15(29)9-11-26(18,20)2)17(25)7-8-19(25)24-27-21-5-3-4-6-22(21)28-24/h3-6,8,13,16-18H,7,9-12,14H2,1-2H3,(H,27,28)/t16-,17-,18-,25-,26+/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
(8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 400.52 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-(1H-benzimidazol-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 68753671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).