N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide

C47H52F3NO6 — CID 6727946

IUPACN-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccccc2)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1OC
InChIInChI=1S/C47H52F3NO6/c1-31-10-9-22-45(2)40(38-19-16-33(24-37(52)18-15-31)25-39(38)44(54)35-13-8-14-36(28-35)47(48,49)50)21-23-46(45,55)30-51(29-32-11-6-5-7-12-32)43(53)27-34-17-20-41(56-3)42(26-34)57-4/h5-8,10-14,16-17,19-20,25-26,28,37,40,52,55H,9,15,18,21-24,27,29-30H2,1-4H3/t37-,40-,45-,46+/m0/s1
InChIKeyKUWRMLYTLHOROI-QMKATMKOSA-N
MW783.93 g/mol
LogP9.26
Rot. Bonds10

About N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide

N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 6727946) has the molecular formula C47H52F3NO6 and a molecular weight of 783.93 g/mol. Its IUPAC name is N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID6727946
Molecular FormulaC47H52F3NO6
Molecular Weight783.93 g/mol
Exact Mass783.37
IUPAC NameN-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2ccccc2)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1OC
InChIInChI=1S/C47H52F3NO6/c1-31-10-9-22-45(2)40(38-19-16-33(24-37(52)18-15-31)25-39(38)44(54)35-13-8-14-36(28-35)47(48,49)50)21-23-46(45,55)30-51(29-32-11-6-5-7-12-32)43(53)27-34-17-20-41(56-3)42(26-34)57-4/h5-8,10-14,16-17,19-20,25-26,28,37,40,52,55H,9,15,18,21-24,27,29-30H2,1-4H3/t37-,40-,45-,46+/m0/s1
InChIKeyKUWRMLYTLHOROI-QMKATMKOSA-N
XLogP9.26
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.93
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide with MolForge

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Related Compounds

N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide
CID 6727186
N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-propylacetamide
CID 6727182
N-[[(2S,5S,6S,13S)-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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
CID 6728400
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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
CID 5004302
ethyl N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-benzylcarbamate
CID 3273584
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 6727342
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide
CID 6728557
N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide
CID 4549808
[(2S,5S,6S,13S)-5,13-dihydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 6725428
[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 4990857
1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenylurea
CID 4095420
ethyl N-benzyl-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]carbamate
CID 4171116

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 6727946) is N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N(Cc2ccccc2)C[C@]2(O)CC[C@H]3c4ccc(cc4C(=O)c4cccc(C(F)(F)F)c4)C[C@@H](O)CCC(C)=CCC[C@@]32C)cc1OC.
What is the InChIKey of N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is KUWRMLYTLHOROI-QMKATMKOSA-N. The full InChI is InChI=1S/C47H52F3NO6/c1-31-10-9-22-45(2)40(38-19-16-33(24-37(52)18-15-31)25-39(38)44(54)35-13-8-14-36(28-35)47(48,49)50)21-23-46(45,55)30-51(29-32-11-6-5-7-12-32)43(53)27-34-17-20-41(56-3)42(26-34)57-4/h5-8,10-14,16-17,19-20,25-26,28,37,40,52,55H,9,15,18,21-24,27,29-30H2,1-4H3/t37-,40-,45-,46+/m0/s1.
What are the key properties of N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 783.93 g/mol, XLogP of 9.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 6727946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).