[(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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate

C38H57NO6 — CID 91507978

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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate

[(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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate (PubChem CID 91507978) has the molecular formula C38H57NO6 and a molecular weight of 623.88 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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate.

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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate
• PubChem CID: 91507978
• Molecular Formula: C38H57NO6
• Molecular Weight: 623.88 g/mol
• Exact Mass: 623.42
• 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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](OC(=O)C(C)CO)C4(c5ncc(CCCC)o5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C38H57NO6/c1-6-7-10-30-22-39-36(44-30)38(18-19-38)34(45-35(43)25(3)23-40)16-11-24(2)31-14-15-32-27(9-8-17-37(31,32)5)12-13-28-20-29(41)21-33(42)26(28)4/h12-13,22,24-25,29,31-34,40-42H,4,6-11,14-21,23H2,1-3,5H3/t24-,25?,29-,31-,32+,33+,34+,37-/m1/s1
• InChIKey: GKQLKNCHFYIRLG-XMPAETHQSA-N
• XLogP: 7.15
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.88
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate?

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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate (CID 91507978) 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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate.

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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate?

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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](OC(=O)C(C)CO)C4(c5ncc(CCCC)o5)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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate?

The InChIKey is GKQLKNCHFYIRLG-XMPAETHQSA-N. The full InChI is InChI=1S/C38H57NO6/c1-6-7-10-30-22-39-36(44-30)38(18-19-38)34(45-35(43)25(3)23-40)16-11-24(2)31-14-15-32-27(9-8-17-37(31,32)5)12-13-28-20-29(41)21-33(42)26(28)4/h12-13,22,24-25,29,31-34,40-42H,4,6-11,14-21,23H2,1-3,5H3/t24-,25?,29-,31-,32+,33+,34+,37-/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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate?

[(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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate has a molecular weight of 623.88 g/mol, XLogP of 7.15, 13 rotatable bonds, 3 hydrogen bond donors, and 7 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-oxazol-2-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 91507978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).