2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

C51H57ClFNO5 — CID 5081258

About 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (PubChem CID 5081258) has the molecular formula C51H57ClFNO5 and a molecular weight of 818.47 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.

Molecular Properties

• Compound Name: 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
• PubChem CID: 5081258
• Molecular Formula: C51H57ClFNO5
• Molecular Weight: 818.47 g/mol
• Exact Mass: 817.39
• IUPAC Name: 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1cccc2ccccc12)CC(O)COCc1ccccc1
• InChI: InChI=1S/C51H57ClFNO5/c1-47-21-18-37(55)27-49(47)24-25-51(41(28-49)44(57)26-40-42(52)16-9-17-43(40)53)45(47)19-22-48(2)46(51)20-23-50(48,58)33-54(29-36-14-8-13-35-12-6-7-15-39(35)36)30-38(56)32-59-31-34-10-4-3-5-11-34/h3-17,24-25,28,37-38,45-46,55-56,58H,18-23,26-27,29-33H2,1-2H3
• InChIKey: JYYNHDOBEMDACM-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.47
LogP ≤ 5	9.41
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 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone (CID 5081258) is 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone.

What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1cccc2ccccc12)CC(O)COCc1ccccc1.

What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

The InChIKey is JYYNHDOBEMDACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57ClFNO5/c1-47-21-18-37(55)27-49(47)24-25-51(41(28-49)44(57)26-40-42(52)16-9-17-43(40)53)45(47)19-22-48(2)46(51)20-23-50(48,58)33-54(29-36-14-8-13-35-12-6-7-15-39(35)36)30-38(56)32-59-31-34-10-4-3-5-11-34/h3-17,24-25,28,37-38,45-46,55-56,58H,18-23,26-27,29-33H2,1-2H3.

What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone?

2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone has a molecular weight of 818.47 g/mol, XLogP of 9.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-(naphthalen-1-ylmethyl)amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone is sourced from PubChem (CID 5081258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).