[(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] propanoate

C37H55NO5 — CID 91083438

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] propanoate

[(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] propanoate (PubChem CID 91083438) has the molecular formula C37H55NO5 and a molecular weight of 593.85 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] propanoate.

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] propanoate
• PubChem CID: 91083438
• Molecular Formula: C37H55NO5
• Molecular Weight: 593.85 g/mol
• Exact Mass: 593.41
• 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] propanoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](OC(=O)CC)C4(c5ncc(CCCC)o5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C37H55NO5/c1-6-8-11-29-23-38-35(42-29)37(19-20-37)33(43-34(41)7-2)17-12-24(3)30-15-16-31-26(10-9-18-36(30,31)5)13-14-27-21-28(39)22-32(40)25(27)4/h13-14,23-24,28,30-33,39-40H,4,6-12,15-22H2,1-3,5H3/t24-,28-,30-,31+,32+,33+,36-/m1/s1
• InChIKey: KSYADGASTPLHRX-UBIWPPGMSA-N
• XLogP: 7.93
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.85
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
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-oxazol-2-yl)cyclopropyl]pentyl] propanoate?

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] propanoate (CID 91083438) 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] propanoate.

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] propanoate?

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

The InChIKey is KSYADGASTPLHRX-UBIWPPGMSA-N. The full InChI is InChI=1S/C37H55NO5/c1-6-8-11-29-23-38-35(42-29)37(19-20-37)33(43-34(41)7-2)17-12-24(3)30-15-16-31-26(10-9-18-36(30,31)5)13-14-27-21-28(39)22-32(40)25(27)4/h13-14,23-24,28,30-33,39-40H,4,6-12,15-22H2,1-3,5H3/t24-,28-,30-,31+,32+,33+,36-/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] propanoate?

[(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] propanoate has a molecular weight of 593.85 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 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-oxazol-2-yl)cyclopropyl]pentyl] propanoate is sourced from PubChem (CID 91083438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).