ethyl 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-propylcarbamate

C36H47ClFNO5 — CID 3332577

IUPACethyl 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-propylcarbamate
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)C(=O)OCC
InChIInChI=1S/C36H47ClFNO5/c1-5-19-39(34(42)44-6-2)23-36(43)18-16-30-27-15-13-25(20-26(40)14-12-24(3)9-8-17-35(30,36)4)21-28(27)33(41)22-29-31(37)10-7-11-32(29)38/h7,9-11,13,15,21,26,30,40,43H,5-6,8,12,14,16-20,22-23H2,1-4H3
InChIKeyMRSQXLZACLUAGE-UHFFFAOYSA-N
MW628.23 g/mol
LogP7.81
Rot. Bonds8

About ethyl 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-propylcarbamate

ethyl 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-propylcarbamate (PubChem CID 3332577) has the molecular formula C36H47ClFNO5 and a molecular weight of 628.23 g/mol. Its IUPAC name is ethyl 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-propylcarbamate.

Molecular Properties

Compound Nameethyl 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-propylcarbamate
PubChem CID3332577
Molecular FormulaC36H47ClFNO5
Molecular Weight628.23 g/mol
Exact Mass627.31
IUPAC Nameethyl 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-propylcarbamate
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)C(=O)OCC
InChIInChI=1S/C36H47ClFNO5/c1-5-19-39(34(42)44-6-2)23-36(43)18-16-30-27-15-13-25(20-26(40)14-12-24(3)9-8-17-35(30,36)4)21-28(27)33(41)22-29-31(37)10-7-11-32(29)38/h7,9-11,13,15,21,26,30,40,43H,5-6,8,12,14,16-20,22-23H2,1-4H3
InChIKeyMRSQXLZACLUAGE-UHFFFAOYSA-N
XLogP7.81
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.23
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 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-propylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-propylcarbamate?
The IUPAC name of ethyl 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-propylcarbamate (CID 3332577) is ethyl 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-propylcarbamate.
What is the SMILES notation for ethyl 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-propylcarbamate?
The canonical SMILES for ethyl 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-propylcarbamate is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)C(=O)OCC.
What is the InChIKey of ethyl 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-propylcarbamate?
The InChIKey is MRSQXLZACLUAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47ClFNO5/c1-5-19-39(34(42)44-6-2)23-36(43)18-16-30-27-15-13-25(20-26(40)14-12-24(3)9-8-17-35(30,36)4)21-28(27)33(41)22-29-31(37)10-7-11-32(29)38/h7,9-11,13,15,21,26,30,40,43H,5-6,8,12,14,16-20,22-23H2,1-4H3.
What are the key properties of ethyl 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-propylcarbamate?
ethyl 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-propylcarbamate has a molecular weight of 628.23 g/mol, XLogP of 7.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-propylcarbamate is sourced from PubChem (CID 3332577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).