trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C33H48N2O3 — CID 87775253

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 87775253) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 87775253
• Molecular Formula: C33H48N2O3
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.37
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](O)C4(c5ncc(CCC)[nH]5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C33H48N2O3/c1-5-7-25-20-34-31(35-25)33(16-17-33)30(38)14-9-21(2)27-12-13-28-23(8-6-15-32(27,28)4)10-11-24-18-26(36)19-29(37)22(24)3/h9-11,14,20-21,26-30,36-38H,3,5-8,12-13,15-19H2,1-2,4H3,(H,34,35)/b14-9+,23-10+,24-11-/t21-,26-,27-,28+,29+,30+,32-/m1/s1
• InChIKey: BSIIHUZXVSIZTD-VBMGGPJQSA-N
• XLogP: 6.09
• TPSA: 89.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 87775253) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](O)C4(c5ncc(CCC)[nH]5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is BSIIHUZXVSIZTD-VBMGGPJQSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-5-7-25-20-34-31(35-25)33(16-17-33)30(38)14-9-21(2)27-12-13-28-23(8-6-15-32(27,28)4)10-11-24-18-26(36)19-29(37)22(24)3/h9-11,14,20-21,26-30,36-38H,3,5-8,12-13,15-19H2,1-2,4H3,(H,34,35)/b14-9+,23-10+,24-11-/t21-,26-,27-,28+,29+,30+,32-/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 520.76 g/mol, XLogP of 6.09, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 87775253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).