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

C40H49ClFNO5 — CID 3657563

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

1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 3657563) has the molecular formula C40H49ClFNO5 and a molecular weight of 678.29 g/mol. Its IUPAC name is 1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
• PubChem CID: 3657563
• Molecular Formula: C40H49ClFNO5
• Molecular Weight: 678.29 g/mol
• Exact Mass: 677.33
• IUPAC Name: 1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)CC(O)CO
• InChI: InChI=1S/C40H49ClFNO5/c1-36-14-11-27(45)20-38(36)17-18-40(30(21-38)33(47)19-29-31(41)9-6-10-32(29)42)34(36)12-15-37(2)35(40)13-16-39(37,48)25-43(23-28(46)24-44)22-26-7-4-3-5-8-26/h3-10,17-18,21,27-28,34-35,44-46,48H,11-16,19-20,22-25H2,1-2H3
• InChIKey: OFXVTEOTFRVEPA-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 101.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.29
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
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 1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone?

The IUPAC name of 1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 3657563) is 1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone.

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

The canonical SMILES for 1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)CC(O)CO.

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

The InChIKey is OFXVTEOTFRVEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClFNO5/c1-36-14-11-27(45)20-38(36)17-18-40(30(21-38)33(47)19-29-31(41)9-6-10-32(29)42)34(36)12-15-37(2)35(40)13-16-39(37,48)25-43(23-28(46)24-44)22-26-7-4-3-5-8-26/h3-10,17-18,21,27-28,34-35,44-46,48H,11-16,19-20,22-25H2,1-2H3.

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

1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 678.29 g/mol, XLogP of 6.04, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[benzyl(2,3-dihydroxypropyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 3657563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).