[4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate

C34H49NO6 — CID 10312044

About [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate

[4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate (PubChem CID 10312044) has the molecular formula C34H49NO6 and a molecular weight of 567.77 g/mol. Its IUPAC name is [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate
• PubChem CID: 10312044
• Molecular Formula: C34H49NO6
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.36
• IUPAC Name: [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate
• SMILES: C=C1/C(=C\C=C2/CCCC3(C)C(CCCC(OC(=O)C(C)CO)C4(c5ncc(C)o5)CC4)CCC23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C34H49NO6/c1-21(20-36)31(39)41-30(34(15-16-34)32-35-19-22(2)40-32)9-5-8-26-12-13-28-24(7-6-14-33(26,28)4)10-11-25-17-27(37)18-29(38)23(25)3/h10-11,19,21,26-30,36-38H,3,5-9,12-18,20H2,1-2,4H3/b24-10+,25-11-/t21?,26?,27-,28?,29+,30?,33?/m1/s1
• InChIKey: QESWECYUYQEZAR-IXJTVJHNSA-N
• XLogP: 5.87
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate?

The IUPAC name of [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate (CID 10312044) is [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate.

What is the SMILES notation for [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate?

The canonical SMILES for [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate is C=C1/C(=C\C=C2/CCCC3(C)C(CCCC(OC(=O)C(C)CO)C4(c5ncc(C)o5)CC4)CCC23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate?

The InChIKey is QESWECYUYQEZAR-IXJTVJHNSA-N. The full InChI is InChI=1S/C34H49NO6/c1-21(20-36)31(39)41-30(34(15-16-34)32-35-19-22(2)40-32)9-5-8-26-12-13-28-24(7-6-14-33(26,28)4)10-11-25-17-27(37)18-29(38)23(25)3/h10-11,19,21,26-30,36-38H,3,5-9,12-18,20H2,1-2,4H3/b24-10+,25-11-/t21?,26?,27-,28?,29+,30?,33?/m1/s1.

What are the key properties of [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate?

[4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate has a molecular weight of 567.77 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4E)-4-[(2Z)-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-methyl-1,3-oxazol-2-yl)cyclopropyl]butyl] 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 10312044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).