[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone

C46H53F2NO5 — CID 4295582

About [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone

[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone (PubChem CID 4295582) has the molecular formula C46H53F2NO5 and a molecular weight of 737.93 g/mol. Its IUPAC name is [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
• PubChem CID: 4295582
• Molecular Formula: C46H53F2NO5
• Molecular Weight: 737.93 g/mol
• Exact Mass: 737.39
• IUPAC Name: [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)CC(O)COCc1ccccc1
• InChI: InChI=1S/C46H53F2NO5/c1-42-18-15-34(50)24-44(42)21-22-46(36(25-44)41(52)33-13-14-37(47)38(48)23-33)39(42)16-19-43(2)40(46)17-20-45(43,53)30-49(26-31-9-5-3-6-10-31)27-35(51)29-54-28-32-11-7-4-8-12-32/h3-14,21-23,25,34-35,39-40,50-51,53H,15-20,24,26-30H2,1-2H3
• InChIKey: LVMJZMGVNJCORM-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.93
LogP ≤ 5	7.82
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 [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone?

The IUPAC name of [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone (CID 4295582) is [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone.

What is the SMILES notation for [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone?

The canonical SMILES for [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)CC(O)COCc1ccccc1.

What is the InChIKey of [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone?

The InChIKey is LVMJZMGVNJCORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53F2NO5/c1-42-18-15-34(50)24-44(42)21-22-46(36(25-44)41(52)33-13-14-37(47)38(48)23-33)39(42)16-19-43(2)40(46)17-20-45(43,53)30-49(26-31-9-5-3-6-10-31)27-35(51)29-54-28-32-11-7-4-8-12-32/h3-14,21-23,25,34-35,39-40,50-51,53H,15-20,24,26-30H2,1-2H3.

What are the key properties of [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone?

[5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone has a molecular weight of 737.93 g/mol, XLogP of 7.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[benzyl-(2-hydroxy-3-phenylmethoxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 4295582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).