(4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one

C28H39NO3S — CID 87857722

About (4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one

(4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one (PubChem CID 87857722) has the molecular formula C28H39NO3S and a molecular weight of 469.69 g/mol. Its IUPAC name is (4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one
• PubChem CID: 87857722
• Molecular Formula: C28H39NO3S
• Molecular Weight: 469.69 g/mol
• Exact Mass: 469.27
• IUPAC Name: (4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)c4nc(C)cs4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C28H39NO3S/c1-17(7-12-25(31)27-29-18(2)16-33-27)23-10-11-24-20(6-5-13-28(23,24)4)8-9-21-14-22(30)15-26(32)19(21)3/h8-9,16-17,22-24,26,30,32H,3,5-7,10-15H2,1-2,4H3/b20-8+,21-9-/t17-,22-,23-,24+,26+,28-/m1/s1
• InChIKey: TVRZGNHVIWSFCN-IZOWHAJHSA-N
• XLogP: 6.19
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.69
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one (CID 87857722) is (4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one.

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

The canonical SMILES for (4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCC(=O)c4nc(C)cs4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

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

The InChIKey is TVRZGNHVIWSFCN-IZOWHAJHSA-N. The full InChI is InChI=1S/C28H39NO3S/c1-17(7-12-25(31)27-29-18(2)16-33-27)23-10-11-24-20(6-5-13-28(23,24)4)8-9-21-14-22(30)15-26(32)19(21)3/h8-9,16-17,22-24,26,30,32H,3,5-7,10-15H2,1-2,4H3/b20-8+,21-9-/t17-,22-,23-,24+,26+,28-/m1/s1.

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

(4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one has a molecular weight of 469.69 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-one is sourced from PubChem (CID 87857722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).