trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C28H45NO4 — CID 91614550

About trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 91614550) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 91614550
• Molecular Formula: C28H45NO4
• Molecular Weight: 459.67 g/mol
• Exact Mass: 459.33
• IUPAC Name: trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)COCC(C)=NOCCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C28H45NO4/c1-6-14-33-29-20(3)18-32-17-19(2)25-11-12-26-22(8-7-13-28(25,26)5)9-10-23-15-24(30)16-27(31)21(23)4/h9-10,19,24-27,30-31H,4,6-8,11-18H2,1-3,5H3/t19-,24-,25-,26+,27+,28-/m1/s1
• InChIKey: WBAMTGAYRVESLY-PCSGDSHESA-N
• XLogP: 5.58
• TPSA: 71.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.67
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 91614550) is trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-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)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The canonical SMILES for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)COCC(C)=NOCCC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The InChIKey is WBAMTGAYRVESLY-PCSGDSHESA-N. The full InChI is InChI=1S/C28H45NO4/c1-6-14-33-29-20(3)18-32-17-19(2)25-11-12-26-22(8-7-13-28(25,26)5)9-10-23-15-24(30)16-27(31)21(23)4/h9-10,19,24-27,30-31H,4,6-8,11-18H2,1-3,5H3/t19-,24-,25-,26+,27+,28-/m1/s1.

What are the key properties of trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 459.67 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-7a-methyl-1-[(2S)-1-(2-propoxyiminopropoxy)propan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 91614550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).