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-(naphthalen-1-ylmethyl)carbamate

C52H51ClFNO5 — CID 3451558

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-(naphthalen-1-ylmethyl)carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C52H51ClFNO5/c1-34-10-9-26-51(2)46(43-24-20-35(28-40(56)22-19-34)29-44(43)49(57)31-45-47(53)17-8-18-48(45)54)25-27-52(51,59)33-55(32-39-15-7-14-37-12-5-6-16-42(37)39)50(58)60-41-23-21-36-11-3-4-13-38(36)30-41/h3-8,10-18,20-21,23-24,29-30,40,46,56,59H,9,19,22,25-28,31-33H2,1-2H3
InChIKeyJWWKEEIBSNKLFM-UHFFFAOYSA-N
MW824.43 g/mol
LogP11.95
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-(naphthalen-1-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-(naphthalen-1-ylmethyl)carbamate (PubChem CID 3451558) has the molecular formula C52H51ClFNO5 and a molecular weight of 824.43 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-(naphthalen-1-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-(naphthalen-1-ylmethyl)carbamate
PubChem CID3451558
Molecular FormulaC52H51ClFNO5
Molecular Weight824.43 g/mol
Exact Mass823.34
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-(naphthalen-1-ylmethyl)carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C52H51ClFNO5/c1-34-10-9-26-51(2)46(43-24-20-35(28-40(56)22-19-34)29-44(43)49(57)31-45-47(53)17-8-18-48(45)54)25-27-52(51,59)33-55(32-39-15-7-14-37-12-5-6-16-42(37)39)50(58)60-41-23-21-36-11-3-4-13-38(36)30-41/h3-8,10-18,20-21,23-24,29-30,40,46,56,59H,9,19,22,25-28,31-33H2,1-2H3
InChIKeyJWWKEEIBSNKLFM-UHFFFAOYSA-N
XLogP11.95
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.43
LogP ≤ 511.95
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-(naphthalen-1-ylmethyl)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-(naphthalen-1-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-(naphthalen-1-ylmethyl)carbamate (CID 3451558) 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-(naphthalen-1-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-(naphthalen-1-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-(naphthalen-1-ylmethyl)carbamate is CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)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-(naphthalen-1-ylmethyl)carbamate?
The InChIKey is JWWKEEIBSNKLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51ClFNO5/c1-34-10-9-26-51(2)46(43-24-20-35(28-40(56)22-19-34)29-44(43)49(57)31-45-47(53)17-8-18-48(45)54)25-27-52(51,59)33-55(32-39-15-7-14-37-12-5-6-16-42(37)39)50(58)60-41-23-21-36-11-3-4-13-38(36)30-41/h3-8,10-18,20-21,23-24,29-30,40,46,56,59H,9,19,22,25-28,31-33H2,1-2H3.
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-(naphthalen-1-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-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 824.43 g/mol, XLogP of 11.95, 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-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 3451558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).