ethyl N-benzyl-N-[[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]carbamate

C40H47ClFNO5 — CID 3631300

About ethyl N-benzyl-N-[[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]carbamate

ethyl N-benzyl-N-[[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]carbamate (PubChem CID 3631300) has the molecular formula C40H47ClFNO5 and a molecular weight of 676.27 g/mol. Its IUPAC name is ethyl N-benzyl-N-[[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]carbamate.

Molecular Properties

• Compound Name: ethyl N-benzyl-N-[[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]carbamate
• PubChem CID: 3631300
• Molecular Formula: C40H47ClFNO5
• Molecular Weight: 676.27 g/mol
• Exact Mass: 675.31
• IUPAC Name: ethyl N-benzyl-N-[[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]carbamate
• SMILES: CCOC(=O)N(Cc1ccccc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C
• InChI: InChI=1S/C40H47ClFNO5/c1-4-48-35(46)43(24-26-9-6-5-7-10-26)25-39(47)18-15-34-37(39,3)17-14-33-36(2)16-13-27(44)22-38(36)19-20-40(33,34)29(23-38)32(45)21-28-30(41)11-8-12-31(28)42/h5-12,19-20,23,27,33-34,44,47H,4,13-18,21-22,24-25H2,1-3H3
• InChIKey: IQYBRMOGXPPNHU-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.27
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-[[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]carbamate?

The IUPAC name of ethyl N-benzyl-N-[[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]carbamate (CID 3631300) is ethyl N-benzyl-N-[[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]carbamate.

What is the SMILES notation for ethyl N-benzyl-N-[[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]carbamate?

The canonical SMILES for ethyl N-benzyl-N-[[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]carbamate is CCOC(=O)N(Cc1ccccc1)CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C.

What is the InChIKey of ethyl N-benzyl-N-[[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]carbamate?

The InChIKey is IQYBRMOGXPPNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47ClFNO5/c1-4-48-35(46)43(24-26-9-6-5-7-10-26)25-39(47)18-15-34-37(39,3)17-14-33-36(2)16-13-27(44)22-38(36)19-20-40(33,34)29(23-38)32(45)21-28-30(41)11-8-12-31(28)42/h5-12,19-20,23,27,33-34,44,47H,4,13-18,21-22,24-25H2,1-3H3.

What are the key properties of ethyl N-benzyl-N-[[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]carbamate?

ethyl N-benzyl-N-[[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]carbamate has a molecular weight of 676.27 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-benzyl-N-[[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]carbamate is sourced from PubChem (CID 3631300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).