naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

C51H49ClF3NO6S — CID 3423704

IUPACnaphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
InChIInChI=1S/C51H49ClF3NO6S/c1-32-7-5-23-49(2)43(21-24-50(49,60)31-56(25-22-39-10-6-26-63-39)48(59)61-38-16-13-34-8-3-4-9-35(34)29-38)40-17-12-33(27-37(57)15-11-32)28-41(40)47(58)46-20-19-45(62-46)42-30-36(51(53,54)55)14-18-44(42)52/h3-4,6-10,12-14,16-20,26,28-30,37,43,57,60H,5,11,15,21-25,27,31H2,1-2H3
InChIKeyOQJUTWRMMJFPBR-UHFFFAOYSA-N
MW896.47 g/mol
LogP12.85
Rot. Bonds9

About naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 3423704) has the molecular formula C51H49ClF3NO6S and a molecular weight of 896.47 g/mol. Its IUPAC name is naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
PubChem CID3423704
Molecular FormulaC51H49ClF3NO6S
Molecular Weight896.47 g/mol
Exact Mass895.29
IUPAC Namenaphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
InChIInChI=1S/C51H49ClF3NO6S/c1-32-7-5-23-49(2)43(21-24-50(49,60)31-56(25-22-39-10-6-26-63-39)48(59)61-38-16-13-34-8-3-4-9-35(34)29-38)40-17-12-33(27-37(57)15-11-32)28-41(40)47(58)46-20-19-45(62-46)42-30-36(51(53,54)55)14-18-44(42)52/h3-4,6-10,12-14,16-20,26,28-30,37,43,57,60H,5,11,15,21-25,27,31H2,1-2H3
InChIKeyOQJUTWRMMJFPBR-UHFFFAOYSA-N
XLogP12.85
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.47
LogP ≤ 512.85
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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
The IUPAC name of naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (CID 3423704) is naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate.
What is the SMILES notation for naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
The canonical SMILES for naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1.
What is the InChIKey of naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
The InChIKey is OQJUTWRMMJFPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49ClF3NO6S/c1-32-7-5-23-49(2)43(21-24-50(49,60)31-56(25-22-39-10-6-26-63-39)48(59)61-38-16-13-34-8-3-4-9-35(34)29-38)40-17-12-33(27-37(57)15-11-32)28-41(40)47(58)46-20-19-45(62-46)42-30-36(51(53,54)55)14-18-44(42)52/h3-4,6-10,12-14,16-20,26,28-30,37,43,57,60H,5,11,15,21-25,27,31H2,1-2H3.
What are the key properties of naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 896.47 g/mol, XLogP of 12.85, 9 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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 3423704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).