(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C51H65ClFNO6 — CID 6726017

About (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6726017) has the molecular formula C51H65ClFNO6 and a molecular weight of 842.53 g/mol. Its IUPAC name is (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• PubChem CID: 6726017
• Molecular Formula: C51H65ClFNO6
• Molecular Weight: 842.53 g/mol
• Exact Mass: 841.45
• IUPAC Name: (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• SMILES: CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CC13CC4CC(CC(C4)C1)C3)C[C@]1(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CC[C@]6(C)[C@H]5CC[C@@]31C)OC2=O
• InChI: InChI=1S/C51H65ClFNO6/c1-43(2)46(5)15-18-51(43,60-42(46)58)41(57)54(28-47-23-30-19-31(24-47)21-32(20-30)25-47)29-49(59)14-11-40-45(49,4)13-10-39-44(3)12-9-33(55)26-48(44)16-17-50(39,40)35(27-48)38(56)22-34-36(52)7-6-8-37(34)53/h6-8,16-17,27,30-33,39-40,55,59H,9-15,18-26,28-29H2,1-5H3/t30?,31?,32?,33?,39-,40-,44-,45+,46+,47?,48+,49-,50-,51-/m1/s1
• InChIKey: PVTSZWOUUKIJMR-KUVNPFFQSA-N
• XLogP: 9.35
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.53
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
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 (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The IUPAC name of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6726017) is (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

What is the SMILES notation for (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The canonical SMILES for (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CC13CC4CC(CC(C4)C1)C3)C[C@]1(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CC[C@]6(C)[C@H]5CC[C@@]31C)OC2=O.

What is the InChIKey of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

The InChIKey is PVTSZWOUUKIJMR-KUVNPFFQSA-N. The full InChI is InChI=1S/C51H65ClFNO6/c1-43(2)46(5)15-18-51(43,60-42(46)58)41(57)54(28-47-23-30-19-31(24-47)21-32(20-30)25-47)29-49(59)14-11-40-45(49,4)13-10-39-44(3)12-9-33(55)26-48(44)16-17-50(39,40)35(27-48)38(56)22-34-36(52)7-6-8-37(34)53/h6-8,16-17,27,30-33,39-40,55,59H,9-15,18-26,28-29H2,1-5H3/t30?,31?,32?,33?,39-,40-,44-,45+,46+,47?,48+,49-,50-,51-/m1/s1.

What are the key properties of (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?

(1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 842.53 g/mol, XLogP of 9.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6726017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).