trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-(3-propyl-1,2,4-oxadiazol-5-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

C32H46N2O4 — CID 57057017

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-(3-propyl-1,2,4-oxadiazol-5-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-(3-propyl-1,2,4-oxadiazol-5-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 57057017) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-(3-propyl-1,2,4-oxadiazol-5-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-(3-propyl-1,2,4-oxadiazol-5-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: 57057017
• Molecular Formula: C32H46N2O4
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.35
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-(3-propyl-1,2,4-oxadiazol-5-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(c5nc(CCC)no5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C32H46N2O4/c1-5-7-29-33-30(38-34-29)32(16-17-32)28(37)14-9-20(2)25-12-13-26-22(8-6-15-31(25,26)4)10-11-23-18-24(35)19-27(36)21(23)3/h9-11,14,20,24-28,35-37H,3,5-8,12-13,15-19H2,1-2,4H3/t20-,24-,25-,26+,27+,28+,31-/m1/s1
• InChIKey: RTNDNQGQPAJUMN-RDWIWSDWSA-N
• XLogP: 5.75
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-propyl-1,2,4-oxadiazol-5-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-(3-propyl-1,2,4-oxadiazol-5-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 57057017) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-(3-propyl-1,2,4-oxadiazol-5-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-(3-propyl-1,2,4-oxadiazol-5-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-(3-propyl-1,2,4-oxadiazol-5-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(c5nc(CCC)no5)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-(3-propyl-1,2,4-oxadiazol-5-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 RTNDNQGQPAJUMN-RDWIWSDWSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-5-7-29-33-30(38-34-29)32(16-17-32)28(37)14-9-20(2)25-12-13-26-22(8-6-15-31(25,26)4)10-11-23-18-24(35)19-27(36)21(23)3/h9-11,14,20,24-28,35-37H,3,5-8,12-13,15-19H2,1-2,4H3/t20-,24-,25-,26+,27+,28+,31-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5-hydroxy-5-[1-(3-propyl-1,2,4-oxadiazol-5-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-(3-propyl-1,2,4-oxadiazol-5-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 522.73 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-propyl-1,2,4-oxadiazol-5-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 57057017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).