[(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate

C34H49NO5 — CID 177448747

About [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate

[(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate (PubChem CID 177448747) has the molecular formula C34H49NO5 and a molecular weight of 551.77 g/mol. Its IUPAC name is [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate
• PubChem CID: 177448747
• Molecular Formula: C34H49NO5
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.36
• IUPAC Name: [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate
• SMILES: C=C1/C(=C\[C@H](O)[C@@]2(O)CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]32)C[C@@H](OC(=O)c2ccccn2)C[C@@H]1O
• InChI: InChI=1S/C34H49NO5/c1-21(2)22(3)11-12-23(4)27-13-14-30-33(27,6)15-9-16-34(30,39)31(37)19-25-18-26(20-29(36)24(25)5)40-32(38)28-10-7-8-17-35-28/h7-8,10-12,17,19,21-23,26-27,29-31,36-37,39H,5,9,13-16,18,20H2,1-4,6H3/b12-11+,25-19-/t22-,23+,26+,27+,29-,30+,31-,33+,34+/m0/s1
• InChIKey: XVACCULISTYDTF-FDVZEKSNSA-N
• XLogP: 6.04
• TPSA: 99.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate?

The IUPAC name of [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate (CID 177448747) is [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate.

What is the SMILES notation for [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate?

The canonical SMILES for [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate is C=C1/C(=C\[C@H](O)[C@@]2(O)CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]32)C[C@@H](OC(=O)c2ccccn2)C[C@@H]1O.

What is the InChIKey of [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate?

The InChIKey is XVACCULISTYDTF-FDVZEKSNSA-N. The full InChI is InChI=1S/C34H49NO5/c1-21(2)22(3)11-12-23(4)27-13-14-30-33(27,6)15-9-16-34(30,39)31(37)19-25-18-26(20-29(36)24(25)5)40-32(38)28-10-7-8-17-35-28/h7-8,10-12,17,19,21-23,26-27,29-31,36-37,39H,5,9,13-16,18,20H2,1-4,6H3/b12-11+,25-19-/t22-,23+,26+,27+,29-,30+,31-,33+,34+/m0/s1.

What are the key properties of [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate?

[(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate has a molecular weight of 551.77 g/mol, XLogP of 6.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3Z,5S)-3-[(2S)-2-[(1R,3aR,4R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-4-hydroxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-yl]-2-hydroxyethylidene]-5-hydroxy-4-methylidenecyclohexyl] pyridine-2-carboxylate is sourced from PubChem (CID 177448747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).