[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone

C46H52ClNO4 — CID 6725184

About [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone

[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone (PubChem CID 6725184) has the molecular formula C46H52ClNO4 and a molecular weight of 718.38 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
• PubChem CID: 6725184
• Molecular Formula: C46H52ClNO4
• Molecular Weight: 718.38 g/mol
• Exact Mass: 717.36
• IUPAC Name: [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
• SMILES: C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(O)(c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C46H52ClNO4/c1-41-19-16-36(49)28-43(41)22-23-46(37(29-43)40(50)33-10-8-32(9-11-33)31-6-4-3-5-7-31)38(41)17-20-42(2)39(46)18-21-45(42,52)30-48-26-24-44(51,25-27-48)34-12-14-35(47)15-13-34/h3-15,22-23,29,36,38-39,49,51-52H,16-21,24-28,30H2,1-2H3/t36?,38-,39-,41-,42+,43+,45-,46-/m1/s1
• InChIKey: AEVYZYHVFPELIV-KOQWUTECSA-N
• XLogP: 8.76
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.38
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?

The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone (CID 6725184) is [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone.

What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?

The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccc(-c6ccccc6)cc4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN1CCC(O)(c2ccc(Cl)cc2)CC1.

What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?

The InChIKey is AEVYZYHVFPELIV-KOQWUTECSA-N. The full InChI is InChI=1S/C46H52ClNO4/c1-41-19-16-36(49)28-43(41)22-23-46(37(29-43)40(50)33-10-8-32(9-11-33)31-6-4-3-5-7-31)38(41)17-20-42(2)39(46)18-21-45(42,52)30-48-26-24-44(51,25-27-48)34-12-14-35(47)15-13-34/h3-15,22-23,29,36,38-39,49,51-52H,16-21,24-28,30H2,1-2H3/t36?,38-,39-,41-,42+,43+,45-,46-/m1/s1.

What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone?

[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone has a molecular weight of 718.38 g/mol, XLogP of 8.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 6725184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).