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

C35H49NO3 — CID 87777208

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-hydroxy-5-[1-(4-propyl-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,5R)-5-hydroxy-5-[1-(4-propyl-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 87777208) has the molecular formula C35H49NO3 and a molecular weight of 531.78 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-hydroxy-5-[1-(4-propyl-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,5R)-5-hydroxy-5-[1-(4-propyl-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: 87777208
• Molecular Formula: C35H49NO3
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.37
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-hydroxy-5-[1-(4-propyl-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(c5cc(CCC)ccn5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H49NO3/c1-5-7-25-15-19-36-32(20-25)35(17-18-35)33(39)14-9-23(2)29-12-13-30-26(8-6-16-34(29,30)4)10-11-27-21-28(37)22-31(38)24(27)3/h9-11,14-15,19-20,23,28-31,33,37-39H,3,5-8,12-13,16-18,21-22H2,1-2,4H3/b14-9+,26-10+,27-11-/t23-,28-,29-,30+,31+,33-,34-/m1/s1
• InChIKey: TUEUYOOXVFVZIW-DXFHZKSOSA-N
• XLogP: 6.76
• TPSA: 73.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	6.76
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,5R)-5-hydroxy-5-[1-(4-propyl-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,5R)-5-hydroxy-5-[1-(4-propyl-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 87777208) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-hydroxy-5-[1-(4-propyl-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,5R)-5-hydroxy-5-[1-(4-propyl-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,5R)-5-hydroxy-5-[1-(4-propyl-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(c5cc(CCC)ccn5)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,5R)-5-hydroxy-5-[1-(4-propyl-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 TUEUYOOXVFVZIW-DXFHZKSOSA-N. The full InChI is InChI=1S/C35H49NO3/c1-5-7-25-15-19-36-32(20-25)35(17-18-35)33(39)14-9-23(2)29-12-13-30-26(8-6-16-34(29,30)4)10-11-27-21-28(37)22-31(38)24(27)3/h9-11,14-15,19-20,23,28-31,33,37-39H,3,5-8,12-13,16-18,21-22H2,1-2,4H3/b14-9+,26-10+,27-11-/t23-,28-,29-,30+,31+,33-,34-/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-hydroxy-5-[1-(4-propyl-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,5R)-5-hydroxy-5-[1-(4-propyl-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 531.78 g/mol, XLogP of 6.76, 8 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,5R)-5-hydroxy-5-[1-(4-propyl-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 87777208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).