[(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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate

C39H59NO4S — CID 90883947

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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate

[(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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate (PubChem CID 90883947) has the molecular formula C39H59NO4S and a molecular weight of 637.97 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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate.

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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate
• PubChem CID: 90883947
• Molecular Formula: C39H59NO4S
• Molecular Weight: 637.97 g/mol
• Exact Mass: 637.42
• 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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](OC(=O)CCCC)C4(c5ncc(CCCC)s5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C39H59NO4S/c1-6-8-12-31-25-40-37(45-31)39(21-22-39)35(44-36(43)13-9-7-2)19-14-26(3)32-17-18-33-28(11-10-20-38(32,33)5)15-16-29-23-30(41)24-34(42)27(29)4/h15-16,25-26,30,32-35,41-42H,4,6-14,17-24H2,1-3,5H3/t26-,30-,32-,33+,34+,35-,38-/m1/s1
• InChIKey: LQNBREQSXKVYFP-IIPRYRQZSA-N
• XLogP: 9.18
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.97
LogP ≤ 5	9.18
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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate?

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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate (CID 90883947) 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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate.

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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate?

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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](OC(=O)CCCC)C4(c5ncc(CCCC)s5)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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate?

The InChIKey is LQNBREQSXKVYFP-IIPRYRQZSA-N. The full InChI is InChI=1S/C39H59NO4S/c1-6-8-12-31-25-40-37(45-31)39(21-22-39)35(44-36(43)13-9-7-2)19-14-26(3)32-17-18-33-28(11-10-20-38(32,33)5)15-16-29-23-30(41)24-34(42)27(29)4/h15-16,25-26,30,32-35,41-42H,4,6-14,17-24H2,1-3,5H3/t26-,30-,32-,33+,34+,35-,38-/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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate?

[(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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate has a molecular weight of 637.97 g/mol, XLogP of 9.18, 14 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-(5-butyl-1,3-thiazol-2-yl)cyclopropyl]pentyl] pentanoate is sourced from PubChem (CID 90883947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).