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

C32H43NO3 — CID 57313666

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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 57313666) has the molecular formula C32H43NO3 and a molecular weight of 489.70 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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: 57313666
• Molecular Formula: C32H43NO3
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.32
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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(c5ccccn5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C32H43NO3/c1-21(9-14-30(36)32(16-17-32)29-8-4-5-18-33-29)26-12-13-27-23(7-6-15-31(26,27)3)10-11-24-19-25(34)20-28(35)22(24)2/h4-5,8-11,14,18,21,25-28,30,34-36H,2,6-7,12-13,15-17,19-20H2,1,3H3/t21-,25-,26-,27+,28+,30-,31-/m1/s1
• InChIKey: XPGIPTVLNKUAPP-XSTKSSGJSA-N
• XLogP: 5.81
• TPSA: 73.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
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)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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 57313666) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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(c5ccccn5)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,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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 XPGIPTVLNKUAPP-XSTKSSGJSA-N. The full InChI is InChI=1S/C32H43NO3/c1-21(9-14-30(36)32(16-17-32)29-8-4-5-18-33-29)26-12-13-27-23(7-6-15-31(26,27)3)10-11-24-19-25(34)20-28(35)22(24)2/h4-5,8-11,14,18,21,25-28,30,34-36H,2,6-7,12-13,15-17,19-20H2,1,3H3/t21-,25-,26-,27+,28+,30-,31-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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 489.70 g/mol, XLogP of 5.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2R,5R)-5-hydroxy-5-(1-pyridin-2-ylcyclopropyl)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 57313666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).