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

C90H141N3O7 — CID 172918141

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-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-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 172918141) has the molecular formula C90H141N3O7 and a molecular weight of 1377.13 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-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-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-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-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 172918141
• Molecular Formula: C90H141N3O7
• Molecular Weight: 1377.13 g/mol
• Exact Mass: 1376.08
• IUPAC Name: trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-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-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-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([C@H](C)CCC/C(=N/C)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC/C(=N/C)C(C)(C)C)=CC[C@@H]23)C[C@H](O)C[C@H]1O.C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)CCC/C(=N\OC)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C30H47NO3.2C30H47NO2/c1-20(10-8-12-28(31-34-7)29(3,4)5)25-15-16-26-22(11-9-17-30(25,26)6)13-14-23-18-24(32)19-27(33)21(23)2;2*1-20(10-8-12-28(31-7)29(3,4)5)25-15-16-26-22(11-9-17-30(25,26)6)13-14-23-18-24(32)19-27(33)21(23)2/h13-15,20,24,26-27,32-33H,2,8-12,16-19H2,1,3-7H3;2*13-15,20,24,26-27,32-33H,2,8-12,16-19H2,1,3-7H3/b22-13+,23-14-,31-28+;2*22-13+,23-14-,31-28-/t20-,24-,26+,27+,30-;20-,24+,26+,27-,30-;20-,24-,26+,27+,30-/m111/s1
• InChIKey: KDEMSYUZIRCIPF-OPFVEFFMSA-N
• XLogP: 20.84
• TPSA: 167.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.13
LogP ≤ 5	20.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-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-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-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-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 172918141) is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-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-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

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

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

The InChIKey is KDEMSYUZIRCIPF-OPFVEFFMSA-N. The full InChI is InChI=1S/C30H47NO3.2C30H47NO2/c1-20(10-8-12-28(31-34-7)29(3,4)5)25-15-16-26-22(11-9-17-30(25,26)6)13-14-23-18-24(32)19-27(33)21(23)2;2*1-20(10-8-12-28(31-7)29(3,4)5)25-15-16-26-22(11-9-17-30(25,26)6)13-14-23-18-24(32)19-27(33)21(23)2/h13-15,20,24,26-27,32-33H,2,8-12,16-19H2,1,3-7H3;2*13-15,20,24,26-27,32-33H,2,8-12,16-19H2,1,3-7H3/b22-13+,23-14-,31-28+;2*22-13+,23-14-,31-28-/t20-,24-,26+,27+,30-;20-,24+,26+,27-,30-;20-,24-,26+,27+,30-/m111/s1.

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

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-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-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 1377.13 g/mol, XLogP of 20.84, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-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-[(2R)-7,7-dimethyl-6-methyliminooctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R,6E)-6-methoxyimino-7,7-dimethyloctan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 172918141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).