naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

C48H46F5NO6 — CID 3261756

IUPACnaphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C48H46F5NO6/c1-30-6-5-22-46(2)41(39-19-12-32(24-36(55)15-9-30)25-40(39)44(56)35-14-20-42(49)43(50)27-35)21-23-47(46,58)29-54(28-31-10-16-37(17-11-31)60-48(51,52)53)45(57)59-38-18-13-33-7-3-4-8-34(33)26-38/h3-4,6-8,10-14,16-20,25-27,36,41,55,58H,5,9,15,21-24,28-29H2,1-2H3
InChIKeyWVLYWNKCLYWSIT-UHFFFAOYSA-N
MW827.89 g/mol
LogP10.99
Rot. Bonds8

About naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 3261756) has the molecular formula C48H46F5NO6 and a molecular weight of 827.89 g/mol. Its IUPAC name is naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Namenaphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID3261756
Molecular FormulaC48H46F5NO6
Molecular Weight827.89 g/mol
Exact Mass827.32
IUPAC Namenaphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C48H46F5NO6/c1-30-6-5-22-46(2)41(39-19-12-32(24-36(55)15-9-30)25-40(39)44(56)35-14-20-42(49)43(50)27-35)21-23-47(46,58)29-54(28-31-10-16-37(17-11-31)60-48(51,52)53)45(57)59-38-18-13-33-7-3-4-8-34(33)26-38/h3-4,6-8,10-14,16-20,25-27,36,41,55,58H,5,9,15,21-24,28-29H2,1-2H3
InChIKeyWVLYWNKCLYWSIT-UHFFFAOYSA-N
XLogP10.99
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.89
LogP ≤ 510.99
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-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 3261756) is naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)C(=O)Oc2ccc3ccccc3c2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is WVLYWNKCLYWSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46F5NO6/c1-30-6-5-22-46(2)41(39-19-12-32(24-36(55)15-9-30)25-40(39)44(56)35-14-20-42(49)43(50)27-35)21-23-47(46,58)29-54(28-31-10-16-37(17-11-31)60-48(51,52)53)45(57)59-38-18-13-33-7-3-4-8-34(33)26-38/h3-4,6-8,10-14,16-20,25-27,36,41,55,58H,5,9,15,21-24,28-29H2,1-2H3.
What are the key properties of naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?
naphthalen-2-yl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 827.89 g/mol, XLogP of 10.99, 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-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 3261756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).