trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C29H45NO3 — CID 89365241

About trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 89365241) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 89365241
• Molecular Formula: C29H45NO3
• Molecular Weight: 455.68 g/mol
• Exact Mass: 455.34
• IUPAC Name: trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)C(CCCC/C(=N\OC)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O
• InChI: InChI=1S/C29H45NO3/c1-20-22(18-24(31)19-26(20)32)14-13-21-10-9-17-29(5)23(15-16-25(21)29)11-7-8-12-27(30-33-6)28(2,3)4/h13-15,24-26,31-32H,1,7-12,16-19H2,2-6H3/b21-13+,22-14-,30-27+/t24-,25-,26+,29+/m0/s1
• InChIKey: KDECZZABEGRFLJ-ANIKDQFESA-N
• XLogP: 6.66
• TPSA: 62.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.68
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 89365241) is trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

What is the SMILES notation for trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)C(CCCC/C(=N\OC)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O.

What is the InChIKey of trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is KDECZZABEGRFLJ-ANIKDQFESA-N. The full InChI is InChI=1S/C29H45NO3/c1-20-22(18-24(31)19-26(20)32)14-13-21-10-9-17-29(5)23(15-16-25(21)29)11-7-8-12-27(30-33-6)28(2,3)4/h13-15,24-26,31-32H,1,7-12,16-19H2,2-6H3/b21-13+,22-14-,30-27+/t24-,25-,26+,29+/m0/s1.

What are the key properties of trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 455.68 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(5E)-5-methoxyimino-6,6-dimethylheptyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 89365241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).