(5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one

C34H52O5 — CID 53387499

About (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one

(5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one (PubChem CID 53387499) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one.

Molecular Properties

• Compound Name: (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one
• PubChem CID: 53387499
• Molecular Formula: C34H52O5
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.38
• IUPAC Name: (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C4\CCC(C)(C)C4=O)CC[C@@H]23)C[C@@H](O)[C@H](OCCC(C)(C)O)[C@@H]1O
• InChI: InChI=1S/C34H52O5/c1-21(19-25-14-16-32(3,4)31(25)37)26-12-13-27-23(9-8-15-34(26,27)7)10-11-24-20-28(35)30(29(36)22(24)2)39-18-17-33(5,6)38/h10-11,19,21,26-30,35-36,38H,2,8-9,12-18,20H2,1,3-7H3/b23-10+,24-11-,25-19+/t21-,26-,27+,28-,29-,30+,34-/m1/s1
• InChIKey: KLASHLZIJUJRRC-ABNZQFQNSA-N
• XLogP: 6.24
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one?

The IUPAC name of (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one (CID 53387499) is (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one.

What is the SMILES notation for (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one?

The canonical SMILES for (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C4\CCC(C)(C)C4=O)CC[C@@H]23)C[C@@H](O)[C@H](OCCC(C)(C)O)[C@@H]1O.

What is the InChIKey of (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one?

The InChIKey is KLASHLZIJUJRRC-ABNZQFQNSA-N. The full InChI is InChI=1S/C34H52O5/c1-21(19-25-14-16-32(3,4)31(25)37)26-12-13-27-23(9-8-15-34(26,27)7)10-11-24-20-28(35)30(29(36)22(24)2)39-18-17-33(5,6)38/h10-11,19,21,26-30,35-36,38H,2,8-9,12-18,20H2,1,3-7H3/b23-10+,24-11-,25-19+/t21-,26-,27+,28-,29-,30+,34-/m1/s1.

What are the key properties of (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one?

(5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one has a molecular weight of 540.79 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxy-3-methylbutoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propylidene]-2,2-dimethylcyclopentan-1-one is sourced from PubChem (CID 53387499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).