naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

C51H49ClF3NO6S — CID 3514134

IUPACnaphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C51H49ClF3NO6S/c1-46-19-15-34(57)28-48(46)22-23-50(38(29-48)44(58)41-14-13-40(62-41)37-27-33(51(53,54)55)10-12-39(37)52)42(46)16-20-47(2)43(50)17-21-49(47,60)30-56(24-18-36-8-5-25-63-36)45(59)61-35-11-9-31-6-3-4-7-32(31)26-35/h3-14,22-23,25-27,29,34,42-43,57,60H,15-21,24,28,30H2,1-2H3
InChIKeyJAAUSZODRJCPAF-UHFFFAOYSA-N
MW896.47 g/mol
LogP12.35
Rot. Bonds9

About naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 3514134) 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
PubChem CID3514134
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C51H49ClF3NO6S/c1-46-19-15-34(57)28-48(46)22-23-50(38(29-48)44(58)41-14-13-40(62-41)37-27-33(51(53,54)55)10-12-39(37)52)42(46)16-20-47(2)43(50)17-21-49(47,60)30-56(24-18-36-8-5-25-63-36)45(59)61-35-11-9-31-6-3-4-7-32(31)26-35/h3-14,22-23,25-27,29,34,42-43,57,60H,15-21,24,28,30H2,1-2H3
InChIKeyJAAUSZODRJCPAF-UHFFFAOYSA-N
XLogP12.35
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 ≤ 512.35
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (CID 3514134) is naphthalen-2-yl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)C(=O)Oc1ccc2ccccc2c1.
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
The InChIKey is JAAUSZODRJCPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49ClF3NO6S/c1-46-19-15-34(57)28-48(46)22-23-50(38(29-48)44(58)41-14-13-40(62-41)37-27-33(51(53,54)55)10-12-39(37)52)42(46)16-20-47(2)43(50)17-21-49(47,60)30-56(24-18-36-8-5-25-63-36)45(59)61-35-11-9-31-6-3-4-7-32(31)26-35/h3-14,22-23,25-27,29,34,42-43,57,60H,15-21,24,28,30H2,1-2H3.
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 896.47 g/mol, XLogP of 12.35, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 3514134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).