trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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

C36H47NO4 — CID 90943326

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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 90943326) has the molecular formula C36H47NO4 and a molecular weight of 557.78 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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: 90943326
• Molecular Formula: C36H47NO4
• Molecular Weight: 557.78 g/mol
• Exact Mass: 557.35
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(C5=N[C@H](c6ccccc6)CO5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C36H47NO4/c1-23(11-16-33(40)36(18-19-36)34-37-31(22-41-34)26-8-5-4-6-9-26)29-14-15-30-25(10-7-17-35(29,30)3)12-13-27-20-28(38)21-32(39)24(27)2/h4-6,8-9,11-13,16,23,28-33,38-40H,2,7,10,14-15,17-22H2,1,3H3/t23-,28-,29-,30+,31+,32+,33+,35-/m1/s1
• InChIKey: RFERYSQPJYIYGI-UXOZDLFPSA-N
• XLogP: 6.63
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.78
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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 90943326) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](O)C4(C5=N[C@H](c6ccccc6)CO5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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 RFERYSQPJYIYGI-UXOZDLFPSA-N. The full InChI is InChI=1S/C36H47NO4/c1-23(11-16-33(40)36(18-19-36)34-37-31(22-41-34)26-8-5-4-6-9-26)29-14-15-30-25(10-7-17-35(29,30)3)12-13-27-20-28(38)21-32(39)24(27)2/h4-6,8-9,11-13,16,23,28-33,38-40H,2,7,10,14-15,17-22H2,1,3H3/t23-,28-,29-,30+,31+,32+,33+,35-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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 557.78 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-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 90943326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).