(1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

C25H39NO3 — CID 56636361

About (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

(1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (PubChem CID 56636361) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• PubChem CID: 56636361
• Molecular Formula: C25H39NO3
• Molecular Weight: 401.59 g/mol
• Exact Mass: 401.29
• IUPAC Name: (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
• SMILES: C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)C(=C(C)NOCC(C)(C)O)CC[C@@H]12
• InChI: InChI=1S/C25H39NO3/c1-17-8-11-21(27)15-20(17)10-9-19-7-6-14-25(5)22(12-13-23(19)25)18(2)26-29-16-24(3,4)28/h9-10,21,23,26-28H,1,6-8,11-16H2,2-5H3/t21-,23-,25+/m0/s1
• InChIKey: GXFDINNKJDMFNH-UMXIMWEHSA-N
• XLogP: 5.11
• TPSA: 61.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The IUPAC name of (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol (CID 56636361) is (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol.

What is the SMILES notation for (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The canonical SMILES for (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is C=C1CC[C@H](O)CC1=CC=C1CCC[C@]2(C)C(=C(C)NOCC(C)(C)O)CC[C@@H]12.

What is the InChIKey of (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

The InChIKey is GXFDINNKJDMFNH-UMXIMWEHSA-N. The full InChI is InChI=1S/C25H39NO3/c1-17-8-11-21(27)15-20(17)10-9-19-7-6-14-25(5)22(12-13-23(19)25)18(2)26-29-16-24(3,4)28/h9-10,21,23,26-28H,1,6-8,11-16H2,2-5H3/t21-,23-,25+/m0/s1.

What are the key properties of (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol?

(1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol has a molecular weight of 401.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[2-[(3aS,7aS)-1-[1-[(2-hydroxy-2-methylpropoxy)amino]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol is sourced from PubChem (CID 56636361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).