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-propylcarbamate

C44H49ClFNO5 — CID 3508412

IUPACnaphthalen-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-propylcarbamate
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C44H49ClFNO5/c1-4-23-47(42(50)52-34-18-16-31-10-5-6-11-32(31)26-34)28-44(51)22-20-38-35-19-15-30(24-33(48)17-14-29(2)9-8-21-43(38,44)3)25-36(35)41(49)27-37-39(45)12-7-13-40(37)46/h5-7,9-13,15-16,18-19,25-26,33,38,48,51H,4,8,14,17,20-24,27-28H2,1-3H3
InChIKeyDPIGJXQTZVWTLT-UHFFFAOYSA-N
MW726.33 g/mol
LogP10.01
Rot. Bonds8

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-propylcarbamate

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-propylcarbamate (PubChem CID 3508412) has the molecular formula C44H49ClFNO5 and a molecular weight of 726.33 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-propylcarbamate.

Molecular Properties

Compound Namenaphthalen-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-propylcarbamate
PubChem CID3508412
Molecular FormulaC44H49ClFNO5
Molecular Weight726.33 g/mol
Exact Mass725.33
IUPAC Namenaphthalen-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-propylcarbamate
SMILESCCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C44H49ClFNO5/c1-4-23-47(42(50)52-34-18-16-31-10-5-6-11-32(31)26-34)28-44(51)22-20-38-35-19-15-30(24-33(48)17-14-29(2)9-8-21-43(38,44)3)25-36(35)41(49)27-37-39(45)12-7-13-40(37)46/h5-7,9-13,15-16,18-19,25-26,33,38,48,51H,4,8,14,17,20-24,27-28H2,1-3H3
InChIKeyDPIGJXQTZVWTLT-UHFFFAOYSA-N
XLogP10.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.33
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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-propylcarbamate with MolForge

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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-propylcarbamate?
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-propylcarbamate (CID 3508412) 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-propylcarbamate.
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-propylcarbamate?
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-propylcarbamate is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC(C)=CCCC21C)C(=O)Oc1ccc2ccccc2c1.
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-propylcarbamate?
The InChIKey is DPIGJXQTZVWTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49ClFNO5/c1-4-23-47(42(50)52-34-18-16-31-10-5-6-11-32(31)26-34)28-44(51)22-20-38-35-19-15-30(24-33(48)17-14-29(2)9-8-21-43(38,44)3)25-36(35)41(49)27-37-39(45)12-7-13-40(37)46/h5-7,9-13,15-16,18-19,25-26,33,38,48,51H,4,8,14,17,20-24,27-28H2,1-3H3.
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-propylcarbamate?
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-propylcarbamate has a molecular weight of 726.33 g/mol, XLogP of 10.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-propylcarbamate is sourced from PubChem (CID 3508412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).