(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid

C26H26N2O2 — CID 155559959

IUPAC(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2n1cnc2ccccc21
InChIInChI=1S/C26H26N2O2/c1-26-13-12-19-18-8-7-17(25(29)30)14-16(18)6-9-20(19)21(26)10-11-24(26)28-15-27-22-4-2-3-5-23(22)28/h2-5,7-8,11,14-15,19-21H,6,9-10,12-13H2,1H3,(H,29,30)/t19-,20-,21+,26+/m1/s1
InChIKeyKXXGPGOXTOIWCV-YRKFHGTDSA-N
MW398.51 g/mol
LogP5.74
Rot. Bonds2

About (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid

(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid (PubChem CID 155559959) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
PubChem CID155559959
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid
SMILESC[C@]12CC[C@@H]3c4ccc(C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2n1cnc2ccccc21
InChIInChI=1S/C26H26N2O2/c1-26-13-12-19-18-8-7-17(25(29)30)14-16(18)6-9-20(19)21(26)10-11-24(26)28-15-27-22-4-2-3-5-23(22)28/h2-5,7-8,11,14-15,19-21H,6,9-10,12-13H2,1H3,(H,29,30)/t19-,20-,21+,26+/m1/s1
InChIKeyKXXGPGOXTOIWCV-YRKFHGTDSA-N
XLogP5.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The IUPAC name of (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid (CID 155559959) is (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid.
What is the SMILES notation for (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The canonical SMILES for (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid is C[C@]12CC[C@@H]3c4ccc(C(=O)O)cc4CC[C@H]3[C@@H]1CC=C2n1cnc2ccccc21.
What is the InChIKey of (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
The InChIKey is KXXGPGOXTOIWCV-YRKFHGTDSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-26-13-12-19-18-8-7-17(25(29)30)14-16(18)6-9-20(19)21(26)10-11-24(26)28-15-27-22-4-2-3-5-23(22)28/h2-5,7-8,11,14-15,19-21H,6,9-10,12-13H2,1H3,(H,29,30)/t19-,20-,21+,26+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid?
(8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid has a molecular weight of 398.51 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-17-(benzimidazol-1-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxylic acid is sourced from PubChem (CID 155559959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).