[(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate

C29H48N2O3 — CID 88949121

About [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate

[(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate (PubChem CID 88949121) has the molecular formula C29H48N2O3 and a molecular weight of 472.71 g/mol. Its IUPAC name is [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate.

Molecular Properties

• Compound Name: [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate
• PubChem CID: 88949121
• Molecular Formula: C29H48N2O3
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.37
• IUPAC Name: [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate
• SMILES: C=C1CC[C@H](OC(=O)NCCCN)C/C1=C/C=C1\CCC[C@]2(C)C(CCCC(C)(C)O)CC[C@@H]12
• InChI: InChI=1S/C29H48N2O3/c1-21-10-14-25(34-27(32)31-19-7-18-30)20-23(21)12-11-22-8-5-17-29(4)24(13-15-26(22)29)9-6-16-28(2,3)33/h11-12,24-26,33H,1,5-10,13-20,30H2,2-4H3,(H,31,32)/b22-11+,23-12-/t24?,25-,26-,29+/m0/s1
• InChIKey: XCCMGJVRRNWCCS-TVVFBTGOSA-N
• XLogP: 6.18
• TPSA: 84.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate?

The IUPAC name of [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate (CID 88949121) is [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate.

What is the SMILES notation for [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate?

The canonical SMILES for [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate is C=C1CC[C@H](OC(=O)NCCCN)C/C1=C/C=C1\CCC[C@]2(C)C(CCCC(C)(C)O)CC[C@@H]12.

What is the InChIKey of [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate?

The InChIKey is XCCMGJVRRNWCCS-TVVFBTGOSA-N. The full InChI is InChI=1S/C29H48N2O3/c1-21-10-14-25(34-27(32)31-19-7-18-30)20-23(21)12-11-22-8-5-17-29(4)24(13-15-26(22)29)9-6-16-28(2,3)33/h11-12,24-26,33H,1,5-10,13-20,30H2,2-4H3,(H,31,32)/b22-11+,23-12-/t24?,25-,26-,29+/m0/s1.

What are the key properties of [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate?

[(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate has a molecular weight of 472.71 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3Z)-3-[(2E)-2-[(3aS,7aR)-1-(4-hydroxy-4-methylpentyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] N-(3-aminopropyl)carbamate is sourced from PubChem (CID 88949121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).