naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

C47H49ClFNO5S — CID 4228490

About naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 4228490) has the molecular formula C47H49ClFNO5S and a molecular weight of 794.43 g/mol. Its IUPAC name is naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate.

Molecular Properties

• Compound Name: naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
• PubChem CID: 4228490
• Molecular Formula: C47H49ClFNO5S
• Molecular Weight: 794.43 g/mol
• Exact Mass: 793.30
• IUPAC Name: naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C47H49ClFNO5S/c1-31-8-6-22-46(2)41(38-19-15-32(26-35(51)17-14-31)27-39(38)44(52)29-40-42(48)12-5-13-43(40)49)20-23-47(46,54)30-50(24-21-37-11-7-25-56-37)45(53)55-36-18-16-33-9-3-4-10-34(33)28-36/h3-5,7-13,15-16,18-19,25,27-28,35,41,51,54H,6,14,17,20-24,26,29-30H2,1-2H3
• InChIKey: LBTUKUYGTMMNEW-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.43
LogP ≤ 5	10.90
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 naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?

The IUPAC name of naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (CID 4228490) is naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate.

What is the SMILES notation for naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?

The canonical SMILES for naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.

What is the InChIKey of naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?

The InChIKey is LBTUKUYGTMMNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49ClFNO5S/c1-31-8-6-22-46(2)41(38-19-15-32(26-35(51)17-14-31)27-39(38)44(52)29-40-42(48)12-5-13-43(40)49)20-23-47(46,54)30-50(24-21-37-11-7-25-56-37)45(53)55-36-18-16-33-9-3-4-10-34(33)28-36/h3-5,7-13,15-16,18-19,25,27-28,35,41,51,54H,6,14,17,20-24,26,29-30H2,1-2H3.

What are the key properties of naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?

naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 794.43 g/mol, XLogP of 10.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 4228490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).