[(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] 2-methylpropanoate

C35H51NO4S — CID 91379727

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] 2-methylpropanoate

[(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] 2-methylpropanoate (PubChem CID 91379727) has the molecular formula C35H51NO4S and a molecular weight of 581.86 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] 2-methylpropanoate.

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] 2-methylpropanoate
• PubChem CID: 91379727
• Molecular Formula: C35H51NO4S
• Molecular Weight: 581.86 g/mol
• Exact Mass: 581.35
• 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] 2-methylpropanoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](OC(=O)C(C)C)C4(c5nc(C)cs5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H51NO4S/c1-21(2)32(39)40-31(35(16-17-35)33-36-23(4)20-41-33)14-9-22(3)28-12-13-29-25(8-7-15-34(28,29)6)10-11-26-18-27(37)19-30(38)24(26)5/h10-11,20-22,27-31,37-38H,5,7-9,12-19H2,1-4,6H3/t22-,27-,28-,29+,30+,31-,34-/m1/s1
• InChIKey: HWXYRFSCYKMTGD-RKZPEKMXSA-N
• XLogP: 7.61
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.86
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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] 2-methylpropanoate?

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] 2-methylpropanoate (CID 91379727) 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] 2-methylpropanoate.

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] 2-methylpropanoate?

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] 2-methylpropanoate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](OC(=O)C(C)C)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] 2-methylpropanoate?

The InChIKey is HWXYRFSCYKMTGD-RKZPEKMXSA-N. The full InChI is InChI=1S/C35H51NO4S/c1-21(2)32(39)40-31(35(16-17-35)33-36-23(4)20-41-33)14-9-22(3)28-12-13-29-25(8-7-15-34(28,29)6)10-11-26-18-27(37)19-30(38)24(26)5/h10-11,20-22,27-31,37-38H,5,7-9,12-19H2,1-4,6H3/t22-,27-,28-,29+,30+,31-,34-/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] 2-methylpropanoate?

[(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] 2-methylpropanoate has a molecular weight of 581.86 g/mol, XLogP of 7.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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] 2-methylpropanoate is sourced from PubChem (CID 91379727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).