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-[(2,4-dimethoxyphenyl)methyl]carbamate

C50H53ClFNO7 — CID 3706266

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-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)C(=O)Oc2ccc3ccccc3c2)c(OC)c1
InChIInChI=1S/C50H53ClFNO7/c1-32-9-8-23-49(2)43(40-21-15-33(25-37(54)18-14-32)26-41(40)46(55)29-42-44(51)12-7-13-45(42)52)22-24-50(49,57)31-53(30-36-17-19-38(58-3)28-47(36)59-4)48(56)60-39-20-16-34-10-5-6-11-35(34)27-39/h5-7,9-13,15-17,19-21,26-28,37,43,54,57H,8,14,18,22-25,29-31H2,1-4H3
InChIKeyCYPSIOUFMRZGPZ-UHFFFAOYSA-N
MW834.43 g/mol
LogP10.81
Rot. Bonds10

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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 3706266) has the molecular formula C50H53ClFNO7 and a molecular weight of 834.43 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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID3706266
Molecular FormulaC50H53ClFNO7
Molecular Weight834.43 g/mol
Exact Mass833.35
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-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)C(=O)Oc2ccc3ccccc3c2)c(OC)c1
InChIInChI=1S/C50H53ClFNO7/c1-32-9-8-23-49(2)43(40-21-15-33(25-37(54)18-14-32)26-41(40)46(55)29-42-44(51)12-7-13-45(42)52)22-24-50(49,57)31-53(30-36-17-19-38(58-3)28-47(36)59-4)48(56)60-39-20-16-34-10-5-6-11-35(34)27-39/h5-7,9-13,15-17,19-21,26-28,37,43,54,57H,8,14,18,22-25,29-31H2,1-4H3
InChIKeyCYPSIOUFMRZGPZ-UHFFFAOYSA-N
XLogP10.81
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.43
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2,4-dimethoxyphenyl)methyl]carbamate 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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 3706266) 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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)C(=O)Oc2ccc3ccccc3c2)c(OC)c1.
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-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is CYPSIOUFMRZGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53ClFNO7/c1-32-9-8-23-49(2)43(40-21-15-33(25-37(54)18-14-32)26-41(40)46(55)29-42-44(51)12-7-13-45(42)52)22-24-50(49,57)31-53(30-36-17-19-38(58-3)28-47(36)59-4)48(56)60-39-20-16-34-10-5-6-11-35(34)27-39/h5-7,9-13,15-17,19-21,26-28,37,43,54,57H,8,14,18,22-25,29-31H2,1-4H3.
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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 834.43 g/mol, XLogP of 10.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 3706266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).