1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide

C53H70I2N4O2 — CID 165105675

About 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide

1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide (PubChem CID 165105675) has the molecular formula C53H70I2N4O2 and a molecular weight of 1048.98 g/mol. Its IUPAC name is 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide.

Molecular Properties

• Compound Name: 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide
• PubChem CID: 165105675
• Molecular Formula: C53H70I2N4O2
• Molecular Weight: 1048.98 g/mol
• Exact Mass: 1048.36
• IUPAC Name: 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide
• SMILES: C.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(I)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.I.c1ccc2[nH]cnc2c1
• InChI: InChI=1S/C26H32N2O.C19H27IO.C7H6N2.CH4.HI/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28;1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;1-2-4-7-6(3-1)8-5-9-7;;/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3;3,6,13-16,21H,4-5,7-11H2,1-2H3;1-5H,(H,8,9);1H4;1H/t18-,19?,20?,21?,25-,26-;13-,14?,15?,16?,18-,19-;;;/m00.../s1
• InChIKey: MUGXFYFTURWMQL-RJHZLAKUSA-N
• XLogP: 13.87
• TPSA: 86.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.98
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide?

The IUPAC name of 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide (CID 165105675) is 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide.

What is the SMILES notation for 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide?

The canonical SMILES for 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide is C.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(I)=CCC12.C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.I.c1ccc2[nH]cnc2c1.

What is the InChIKey of 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide?

The InChIKey is MUGXFYFTURWMQL-RJHZLAKUSA-N. The full InChI is InChI=1S/C26H32N2O.C19H27IO.C7H6N2.CH4.HI/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28;1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;1-2-4-7-6(3-1)8-5-9-7;;/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3;3,6,13-16,21H,4-5,7-11H2,1-2H3;1-5H,(H,8,9);1H4;1H/t18-,19?,20?,21?,25-,26-;13-,14?,15?,16?,18-,19-;;;/m00.../s1.

What are the key properties of 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide?

1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide has a molecular weight of 1048.98 g/mol, XLogP of 13.87, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;(3S,10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;hydroiodide is sourced from PubChem (CID 165105675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).