[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate

C36H53NO5S — CID 90729010

About [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate

[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 90729010) has the molecular formula C36H53NO5S and a molecular weight of 611.89 g/mol. Its IUPAC name is [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate
• PubChem CID: 90729010
• Molecular Formula: C36H53NO5S
• Molecular Weight: 611.89 g/mol
• Exact Mass: 611.36
• IUPAC Name: [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](OC(=O)C(C)(C)CO)C4(c5nc(C)cs5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C36H53NO5S/c1-22(9-14-31(42-33(41)34(4,5)21-38)36(16-17-36)32-37-23(2)20-43-32)28-12-13-29-25(8-7-15-35(28,29)6)10-11-26-18-27(39)19-30(40)24(26)3/h10-11,20,22,27-31,38-40H,3,7-9,12-19,21H2,1-2,4-6H3/t22-,27-,28-,29+,30+,31-,35-/m1/s1
• InChIKey: QAIHHBDQKFOYBN-IKZPAHOMSA-N
• XLogP: 6.97
• TPSA: 99.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.89
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate?

The IUPAC name of [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate (CID 90729010) is [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate.

What is the SMILES notation for [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate?

The canonical SMILES for [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](OC(=O)C(C)(C)CO)C4(c5nc(C)cs5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate?

The InChIKey is QAIHHBDQKFOYBN-IKZPAHOMSA-N. The full InChI is InChI=1S/C36H53NO5S/c1-22(9-14-31(42-33(41)34(4,5)21-38)36(16-17-36)32-37-23(2)20-43-32)28-12-13-29-25(8-7-15-35(28,29)6)10-11-26-18-27(39)19-30(40)24(26)3/h10-11,20,22,27-31,38-40H,3,7-9,12-19,21H2,1-2,4-6H3/t22-,27-,28-,29+,30+,31-,35-/m1/s1.

What are the key properties of [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate?

[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 611.89 g/mol, XLogP of 6.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(4-methyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 90729010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).