1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one

C33H48O4 — CID 89348914

About 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one

1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one (PubChem CID 89348914) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one
• PubChem CID: 89348914
• Molecular Formula: C33H48O4
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.36
• IUPAC Name: 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one
• SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(=O)C4(C(=O)CCCCC)CC4)CC[C@@H]23)C[C@H]1O
• InChI: InChI=1S/C33H48O4/c1-5-6-7-10-30(36)33(18-19-33)31(37)16-11-22(2)26-14-15-27-25(9-8-17-32(26,27)4)13-12-24-20-28(34)23(3)29(35)21-24/h11-13,16,22,26-29,34-35H,3,5-10,14-15,17-21H2,1-2,4H3/b16-11+,25-13+/t22-,26-,27+,28-,29-,32-/m1/s1
• InChIKey: CKGMABPVQRGUOL-MJFKWWAESA-N
• XLogP: 6.82
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one?

The IUPAC name of 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one (CID 89348914) is 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one.

What is the SMILES notation for 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one?

The canonical SMILES for 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one is C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(=O)C4(C(=O)CCCCC)CC4)CC[C@@H]23)C[C@H]1O.

What is the InChIKey of 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one?

The InChIKey is CKGMABPVQRGUOL-MJFKWWAESA-N. The full InChI is InChI=1S/C33H48O4/c1-5-6-7-10-30(36)33(18-19-33)31(37)16-11-22(2)26-14-15-27-25(9-8-17-32(26,27)4)13-12-24-20-28(34)23(3)29(35)21-24/h11-13,16,22,26-29,34-35H,3,5-10,14-15,17-21H2,1-2,4H3/b16-11+,25-13+/t22-,26-,27+,28-,29-,32-/m1/s1.

What are the key properties of 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one?

1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one has a molecular weight of 508.74 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(E,4R)-4-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pent-2-enoyl]cyclopropyl]hexan-1-one is sourced from PubChem (CID 89348914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).