trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(6-methyl-2-pyridinyl)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

C33H45NO3 — CID 87776259

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)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 87776259) has the molecular formula C33H45NO3 and a molecular weight of 503.73 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)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: 87776259
• Molecular Formula: C33H45NO3
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.34
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(6-methyl-2-pyridinyl)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(c5cccc(C)n5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C33H45NO3/c1-21(10-15-31(37)33(17-18-33)30-9-5-7-22(2)34-30)27-13-14-28-24(8-6-16-32(27,28)4)11-12-25-19-26(35)20-29(36)23(25)3/h5,7,9-12,15,21,26-29,31,35-37H,3,6,8,13-14,16-20H2,1-2,4H3/b15-10+,24-11+,25-12-/t21-,26-,27-,28+,29+,31+,32-/m1/s1
• InChIKey: MNCDHTGCORKJMY-WGQAWFOJSA-N
• XLogP: 6.12
• TPSA: 73.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	6.12
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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)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 87776259) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-hydroxy-5-[1-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)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(c5cccc(C)n5)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-(6-methyl-2-pyridinyl)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 MNCDHTGCORKJMY-WGQAWFOJSA-N. The full InChI is InChI=1S/C33H45NO3/c1-21(10-15-31(37)33(17-18-33)30-9-5-7-22(2)34-30)27-13-14-28-24(8-6-16-32(27,28)4)11-12-25-19-26(35)20-29(36)23(25)3/h5,7,9-12,15,21,26-29,31,35-37H,3,6,8,13-14,16-20H2,1-2,4H3/b15-10+,24-11+,25-12-/t21-,26-,27-,28+,29+,31+,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-(6-methyl-2-pyridinyl)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-(6-methyl-2-pyridinyl)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 503.73 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 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-(6-methyl-2-pyridinyl)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 87776259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).