(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C99H152N6O11 — CID 161390281

About (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 161390281) has the molecular formula C99H152N6O11 and a molecular weight of 1602.34 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

• Compound Name: (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
• PubChem CID: 161390281
• Molecular Formula: C99H152N6O11
• Molecular Weight: 1602.34 g/mol
• Exact Mass: 1601.15
• IUPAC Name: (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
• SMILES: C=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CCOc3ncccn3)CC[C@]12C.C=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CCOc3ncccn3)CC[C@]12C.C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CCO)CC[C@]12C.C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CCOc3ncccn3)CC[C@]12C
• InChI: InChI=1S/C27H40N2O3.C25H38N2O2.C24H36N2O3.C23H38O3/c1-18-9-12-27(5,21(17-18)11-16-31-25-28-14-6-15-29-25)23-10-13-26(4)19(2)7-8-22(26)24(23)32-20(3)30;1-17-8-11-25(4,19(16-17)10-15-29-23-26-13-5-14-27-23)21-9-12-24(3)18(2)6-7-20(24)22(21)28;1-16-5-6-19-21(28)20(8-11-23(16,19)2)24(3)10-7-18(27)15-17(24)9-14-29-22-25-12-4-13-26-22;1-15-8-11-23(5,18(14-15)10-13-24)20-9-12-22(4)16(2)6-7-19(22)21(20)26-17(3)25/h6,14-15,18,21-24H,2,7-13,16-17H2,1,3-5H3;5,13-14,17,19-22,28H,2,6-12,15-16H2,1,3-4H3;4,12-13,17-21,27-28H,1,5-11,14-15H2,2-3H3;15,18-21,24H,2,6-14H2,1,3-5H3/t18-,21-,22-,23-,24-,26+,27-;17-,19-,20-,21-,22-,24+,25-;17-,18-,19-,20-,21-,23+,24-;15-,18-,19-,20-,21-,22+,23-/m0000/s1
• InChIKey: VSXAAUJIPGCGNZ-WOBFXESASA-N
• XLogP: 20.72
• TPSA: 238.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.34
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?

The IUPAC name of (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 161390281) is (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

What is the SMILES notation for (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?

The canonical SMILES for (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CCOc3ncccn3)CC[C@]12C.C=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CCOc3ncccn3)CC[C@]12C.C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CCO)CC[C@]12C.C=C1CC[C@H]2[C@H](OC(C)=O)[C@@H]([C@@]3(C)CC[C@H](C)C[C@@H]3CCOc3ncccn3)CC[C@]12C.

What is the InChIKey of (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?

The InChIKey is VSXAAUJIPGCGNZ-WOBFXESASA-N. The full InChI is InChI=1S/C27H40N2O3.C25H38N2O2.C24H36N2O3.C23H38O3/c1-18-9-12-27(5,21(17-18)11-16-31-25-28-14-6-15-29-25)23-10-13-26(4)19(2)7-8-22(26)24(23)32-20(3)30;1-17-8-11-25(4,19(16-17)10-15-29-23-26-13-5-14-27-23)21-9-12-24(3)18(2)6-7-20(24)22(21)28;1-16-5-6-19-21(28)20(8-11-23(16,19)2)24(3)10-7-18(27)15-17(24)9-14-29-22-25-12-4-13-26-22;1-15-8-11-23(5,18(14-15)10-13-24)20-9-12-22(4)16(2)6-7-19(22)21(20)26-17(3)25/h6,14-15,18,21-24H,2,7-13,16-17H2,1,3-5H3;5,13-14,17,19-22,28H,2,6-12,15-16H2,1,3-4H3;4,12-13,17-21,27-28H,1,5-11,14-15H2,2-3H3;15,18-21,24H,2,6-14H2,1,3-5H3/t18-,21-,22-,23-,24-,26+,27-;17-,19-,20-,21-,22-,24+,25-;17-,18-,19-,20-,21-,23+,24-;15-,18-,19-,20-,21-,22+,23-/m0000/s1.

What are the key properties of (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?

(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 1602.34 g/mol, XLogP of 20.72, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-1,4-dimethyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-(2-hydroxyethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate;(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-hydroxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 161390281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).