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

C43H52F3NO6 — CID 6727186

IUPACN-[[(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
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C43H52F3NO6/c1-6-21-47(39(49)25-30-14-17-37(52-4)38(24-30)53-5)27-42(51)20-18-36-34-16-13-29(22-33(48)15-12-28(2)9-8-19-41(36,42)3)23-35(34)40(50)31-10-7-11-32(26-31)43(44,45)46/h7,9-11,13-14,16-17,23-24,26,33,36,48,51H,6,8,12,15,18-22,25,27H2,1-5H3/t33-,36-,41-,42+/m0/s1
InChIKeyWAQKOYPJKMIOCQ-CBPXTYRCSA-N
MW735.88 g/mol
LogP8.47
Rot. Bonds10

About 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

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 (PubChem CID 6727186) has the molecular formula C43H52F3NO6 and a molecular weight of 735.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID6727186
Molecular FormulaC43H52F3NO6
Molecular Weight735.88 g/mol
Exact Mass735.37
IUPAC NameN-[[(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
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C43H52F3NO6/c1-6-21-47(39(49)25-30-14-17-37(52-4)38(24-30)53-5)27-42(51)20-18-36-34-16-13-29(22-33(48)15-12-28(2)9-8-19-41(36,42)3)23-35(34)40(50)31-10-7-11-32(26-31)43(44,45)46/h7,9-11,13-14,16-17,23-24,26,33,36,48,51H,6,8,12,15,18-22,25,27H2,1-5H3/t33-,36-,41-,42+/m0/s1
InChIKeyWAQKOYPJKMIOCQ-CBPXTYRCSA-N
XLogP8.47
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.88
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is WAQKOYPJKMIOCQ-CBPXTYRCSA-N. The full InChI is InChI=1S/C43H52F3NO6/c1-6-21-47(39(49)25-30-14-17-37(52-4)38(24-30)53-5)27-42(51)20-18-36-34-16-13-29(22-33(48)15-12-28(2)9-8-19-41(36,42)3)23-35(34)40(50)31-10-7-11-32(26-31)43(44,45)46/h7,9-11,13-14,16-17,23-24,26,33,36,48,51H,6,8,12,15,18-22,25,27H2,1-5H3/t33-,36-,41-,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 735.88 g/mol, XLogP of 8.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6727186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).