[(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate

C36H54N2O4S — CID 91432980

About [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate

[(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate (PubChem CID 91432980) has the molecular formula C36H54N2O4S and a molecular weight of 610.91 g/mol. Its IUPAC name is [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate
• PubChem CID: 91432980
• Molecular Formula: C36H54N2O4S
• Molecular Weight: 610.91 g/mol
• Exact Mass: 610.38
• IUPAC Name: [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](OC(=O)NC)C4(c5ncc(CCCC)s5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C36H54N2O4S/c1-6-7-10-28-22-38-33(43-28)36(18-19-36)32(42-34(41)37-5)16-11-23(2)29-14-15-30-25(9-8-17-35(29,30)4)12-13-26-20-27(39)21-31(40)24(26)3/h12-13,22-23,27,29-32,39-40H,3,6-11,14-21H2,1-2,4-5H3,(H,37,41)/t23-,27-,29-,30+,31+,32+,35-/m1/s1
• InChIKey: IAMSEWYTMMREEN-RJJBILLVSA-N
• XLogP: 7.80
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.91
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate?

The IUPAC name of [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate (CID 91432980) is [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate.

What is the SMILES notation for [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate?

The canonical SMILES for [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](OC(=O)NC)C4(c5ncc(CCCC)s5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate?

The InChIKey is IAMSEWYTMMREEN-RJJBILLVSA-N. The full InChI is InChI=1S/C36H54N2O4S/c1-6-7-10-28-22-38-33(43-28)36(18-19-36)32(42-34(41)37-5)16-11-23(2)29-14-15-30-25(9-8-17-35(29,30)4)12-13-26-20-27(39)21-31(40)24(26)3/h12-13,22-23,27,29-32,39-40H,3,6-11,14-21H2,1-2,4-5H3,(H,37,41)/t23-,27-,29-,30+,31+,32+,35-/m1/s1.

What are the key properties of [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate?

[(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate has a molecular weight of 610.91 g/mol, XLogP of 7.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] N-methylcarbamate is sourced from PubChem (CID 91432980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).