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-(oxolan-2-ylmethyl)carbamate

C46H51ClFNO6 — CID 4110243

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-(oxolan-2-ylmethyl)carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C46H51ClFNO6/c1-30-8-6-21-45(2)40(37-19-15-31(24-34(50)17-14-30)25-38(37)43(51)27-39-41(47)12-5-13-42(39)48)20-22-46(45,53)29-49(28-36-11-7-23-54-36)44(52)55-35-18-16-32-9-3-4-10-33(32)26-35/h3-5,8-10,12-13,15-16,18-19,25-26,34,36,40,50,53H,6-7,11,14,17,20-24,27-29H2,1-2H3
InChIKeyVFGMVUNKZSXXCK-UHFFFAOYSA-N
MW768.37 g/mol
LogP9.78
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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)carbamate (PubChem CID 4110243) has the molecular formula C46H51ClFNO6 and a molecular weight of 768.37 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-(oxolan-2-ylmethyl)carbamate.

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-(oxolan-2-ylmethyl)carbamate
PubChem CID4110243
Molecular FormulaC46H51ClFNO6
Molecular Weight768.37 g/mol
Exact Mass767.34
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-(oxolan-2-ylmethyl)carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C46H51ClFNO6/c1-30-8-6-21-45(2)40(37-19-15-31(24-34(50)17-14-30)25-38(37)43(51)27-39-41(47)12-5-13-42(39)48)20-22-46(45,53)29-49(28-36-11-7-23-54-36)44(52)55-35-18-16-32-9-3-4-10-33(32)26-35/h3-5,8-10,12-13,15-16,18-19,25-26,34,36,40,50,53H,6-7,11,14,17,20-24,27-29H2,1-2H3
InChIKeyVFGMVUNKZSXXCK-UHFFFAOYSA-N
XLogP9.78
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.37
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(oxolan-2-ylmethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)carbamate (CID 4110243) 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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)carbamate is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)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-(oxolan-2-ylmethyl)carbamate?
The InChIKey is VFGMVUNKZSXXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClFNO6/c1-30-8-6-21-45(2)40(37-19-15-31(24-34(50)17-14-30)25-38(37)43(51)27-39-41(47)12-5-13-42(39)48)20-22-46(45,53)29-49(28-36-11-7-23-54-36)44(52)55-35-18-16-32-9-3-4-10-33(32)26-35/h3-5,8-10,12-13,15-16,18-19,25-26,34,36,40,50,53H,6-7,11,14,17,20-24,27-29H2,1-2H3.
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-(oxolan-2-ylmethyl)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-(oxolan-2-ylmethyl)carbamate has a molecular weight of 768.37 g/mol, XLogP of 9.78, 8 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-(oxolan-2-ylmethyl)carbamate is sourced from PubChem (CID 4110243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).