[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole

C87H124N6O7 — CID 158051264

IUPAC[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole
SMILESC=C1CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cnc4ccccc43)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cnc4ccccc43)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.c1ccc2[nH]cnc2c1
InChIInChI=1S/C30H42N2O2.C27H38N2O2.C23H38O3.C7H6N2/c1-20-12-14-30(5,23(16-20)18-34-22(3)33)26-13-15-29(4)21(2)10-11-25(29)24(26)17-32-19-31-27-8-6-7-9-28(27)32;1-18-8-9-22-21(15-29-17-28-24-6-4-5-7-25(24)29)23(11-13-26(18,22)2)27(3)12-10-20(31)14-19(27)16-30;1-15-8-10-23(5,18(12-15)14-26-17(3)25)21-9-11-22(4)16(2)6-7-20(22)19(21)13-24;1-2-4-7-6(3-1)8-5-9-7/h6-9,19-20,23-26H,2,10-18H2,1,3-5H3;4-7,17,19-23,30-31H,1,8-16H2,2-3H3;15,18-21,24H,2,6-14H2,1,3-5H3;1-5H,(H,8,9)/t20-,23+,24-,25-,26-,29+,30-;19-,20+,21+,22+,23+,26-,27+;15-,18+,19-,20-,21-,22+,23-;/m010./s1
InChIKeyFJMYKHSMAICXBK-XXLPFBCASA-N
MW1365.98 g/mol
LogP18.78
Rot. Bonds13

About [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole

[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole (PubChem CID 158051264) has the molecular formula C87H124N6O7 and a molecular weight of 1365.98 g/mol. Its IUPAC name is [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole.

Molecular Properties

Compound Name[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole
PubChem CID158051264
Molecular FormulaC87H124N6O7
Molecular Weight1365.98 g/mol
Exact Mass1364.95
IUPAC Name[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole
SMILESC=C1CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cnc4ccccc43)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cnc4ccccc43)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.c1ccc2[nH]cnc2c1
InChIInChI=1S/C30H42N2O2.C27H38N2O2.C23H38O3.C7H6N2/c1-20-12-14-30(5,23(16-20)18-34-22(3)33)26-13-15-29(4)21(2)10-11-25(29)24(26)17-32-19-31-27-8-6-7-9-28(27)32;1-18-8-9-22-21(15-29-17-28-24-6-4-5-7-25(24)29)23(11-13-26(18,22)2)27(3)12-10-20(31)14-19(27)16-30;1-15-8-10-23(5,18(12-15)14-26-17(3)25)21-9-11-22(4)16(2)6-7-20(22)19(21)13-24;1-2-4-7-6(3-1)8-5-9-7/h6-9,19-20,23-26H,2,10-18H2,1,3-5H3;4-7,17,19-23,30-31H,1,8-16H2,2-3H3;15,18-21,24H,2,6-14H2,1,3-5H3;1-5H,(H,8,9)/t20-,23+,24-,25-,26-,29+,30-;19-,20+,21+,22+,23+,26-,27+;15-,18+,19-,20-,21-,22+,23-;/m010./s1
InChIKeyFJMYKHSMAICXBK-XXLPFBCASA-N
XLogP18.78
TPSA177.61 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.98
LogP ≤ 518.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole?
The IUPAC name of [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole (CID 158051264) is [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole.
What is the SMILES notation for [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole?
The canonical SMILES for [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole is C=C1CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cnc4ccccc43)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3COC(C)=O)CC[C@]12C.C=C1CC[C@H]2[C@H](Cn3cnc4ccccc43)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.c1ccc2[nH]cnc2c1.
What is the InChIKey of [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole?
The InChIKey is FJMYKHSMAICXBK-XXLPFBCASA-N. The full InChI is InChI=1S/C30H42N2O2.C27H38N2O2.C23H38O3.C7H6N2/c1-20-12-14-30(5,23(16-20)18-34-22(3)33)26-13-15-29(4)21(2)10-11-25(29)24(26)17-32-19-31-27-8-6-7-9-28(27)32;1-18-8-9-22-21(15-29-17-28-24-6-4-5-7-25(24)29)23(11-13-26(18,22)2)27(3)12-10-20(31)14-19(27)16-30;1-15-8-10-23(5,18(12-15)14-26-17(3)25)21-9-11-22(4)16(2)6-7-20(22)19(21)13-24;1-2-4-7-6(3-1)8-5-9-7/h6-9,19-20,23-26H,2,10-18H2,1,3-5H3;4-7,17,19-23,30-31H,1,8-16H2,2-3H3;15,18-21,24H,2,6-14H2,1,3-5H3;1-5H,(H,8,9)/t20-,23+,24-,25-,26-,29+,30-;19-,20+,21+,22+,23+,26-,27+;15-,18+,19-,20-,21-,22+,23-;/m010./s1.
What are the key properties of [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole?
[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole has a molecular weight of 1365.98 g/mol, XLogP of 18.78, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(benzimidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methyl acetate;1H-benzimidazole is sourced from PubChem (CID 158051264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).