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

C36H53NO3S — CID 87775905

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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 87775905) has the molecular formula C36H53NO3S and a molecular weight of 579.89 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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: 87775905
• Molecular Formula: C36H53NO3S
• Molecular Weight: 579.89 g/mol
• Exact Mass: 579.37
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)(C)/C=C/[C@H](O)C4(c5nc(CCCCC)cs5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C36H53NO3S/c1-6-7-8-11-27-23-41-33(37-27)36(19-20-36)32(40)16-18-34(3,4)31-15-14-29-25(10-9-17-35(29,31)5)12-13-26-21-28(38)22-30(39)24(26)2/h12-13,16,18,23,28-32,38-40H,2,6-11,14-15,17,19-22H2,1,3-5H3/b18-16+,25-12+,26-13-/t28-,29+,30+,31-,32+,35+/m1/s1
• InChIKey: HHVILLAODRMYJA-JBNYTYRZSA-N
• XLogP: 7.99
• TPSA: 73.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.89
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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 87775905) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)(C)/C=C/[C@H](O)C4(c5nc(CCCCC)cs5)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,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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 HHVILLAODRMYJA-JBNYTYRZSA-N. The full InChI is InChI=1S/C36H53NO3S/c1-6-7-8-11-27-23-41-33(37-27)36(19-20-36)32(40)16-18-34(3,4)31-15-14-29-25(10-9-17-35(29,31)5)12-13-26-21-28(38)22-30(39)24(26)2/h12-13,16,18,23,28-32,38-40H,2,6-11,14-15,17,19-22H2,1,3-5H3/b18-16+,25-12+,26-13-/t28-,29+,30+,31-,32+,35+/m1/s1.

What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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 579.89 g/mol, XLogP of 7.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,5S)-5-hydroxy-2-methyl-5-[1-(4-pentyl-1,3-thiazol-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 87775905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).