1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

C26H30N2 — CID 66850189

IUPAC1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C26H30N2/c1-25-15-6-5-7-18(25)10-11-19-20-12-13-24(26(20,2)16-14-21(19)25)28-17-27-22-8-3-4-9-23(22)28/h3-5,7-10,13,17,19-21H,6,11-12,14-16H2,1-2H3/t19-,20-,21-,25-,26-/m0/s1
InChIKeySPEDTVSELPTCNP-HKGZJRCASA-N
MW370.54 g/mol
LogP6.62
Rot. Bonds1

About 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (PubChem CID 66850189) has the molecular formula C26H30N2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.

Molecular Properties

Compound Name1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
PubChem CID66850189
Molecular FormulaC26H30N2
Molecular Weight370.54 g/mol
Exact Mass370.24
IUPAC Name1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
SMILESC[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12
InChIInChI=1S/C26H30N2/c1-25-15-6-5-7-18(25)10-11-19-20-12-13-24(26(20,2)16-14-21(19)25)28-17-27-22-8-3-4-9-23(22)28/h3-5,7-10,13,17,19-21H,6,11-12,14-16H2,1-2H3/t19-,20-,21-,25-,26-/m0/s1
InChIKeySPEDTVSELPTCNP-HKGZJRCASA-N
XLogP6.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The IUPAC name of 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (CID 66850189) is 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.
What is the SMILES notation for 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The canonical SMILES for 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is C[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12.
What is the InChIKey of 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
The InChIKey is SPEDTVSELPTCNP-HKGZJRCASA-N. The full InChI is InChI=1S/C26H30N2/c1-25-15-6-5-7-18(25)10-11-19-20-12-13-24(26(20,2)16-14-21(19)25)28-17-27-22-8-3-4-9-23(22)28/h3-5,7-10,13,17,19-21H,6,11-12,14-16H2,1-2H3/t19-,20-,21-,25-,26-/m0/s1.
What are the key properties of 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?
1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole has a molecular weight of 370.54 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is sourced from PubChem (CID 66850189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).