N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide

About N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide

N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide (PubChem CID 3363296) has the molecular formula C46H53ClFNO6S and a molecular weight of 802.45 g/mol. Its IUPAC name is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name	N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide
PubChem CID	3363296
Molecular Formula	C46H53ClFNO6S
Molecular Weight	802.45 g/mol
Exact Mass	801.33
IUPAC Name	N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide
SMILES	COc1ccc(CC(=O)N(CCc2cccs2)CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)cc1OC
InChI	InChI=1S/C46H53ClFNO6S/c1-30-8-6-20-45(2)38(35-16-13-31(24-33(50)15-12-30)25-36(35)41(51)28-37-39(47)10-5-11-40(37)48)18-21-46(45,53)29-49(22-19-34-9-7-23-56-34)44(52)27-32-14-17-42(54-3)43(26-32)55-4/h5,7-11,13-14,16-17,23,25-26,33,38,50,53H,6,12,15,18-22,24,27-29H2,1-4H3
InChIKey	VRKAZMHQJDVWDI-UHFFFAOYSA-N
XLogP	9.34
TPSA	96.30 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.45
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide?

The IUPAC name of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide (CID 3363296) is N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide.

What is the SMILES notation for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide?

The canonical SMILES for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide is COc1ccc(CC(=O)N(CCc2cccs2)CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)cc1OC.

What is the InChIKey of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide?

The InChIKey is VRKAZMHQJDVWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClFNO6S/c1-30-8-6-20-45(2)38(35-16-13-31(24-33(50)15-12-30)25-36(35)41(51)28-37-39(47)10-5-11-40(37)48)18-21-46(45,53)29-49(22-19-34-9-7-23-56-34)44(52)27-32-14-17-42(54-3)43(26-32)55-4/h5,7-11,13-14,16-17,23,25-26,33,38,50,53H,6,12,15,18-22,24,27-29H2,1-4H3.

What are the key properties of N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide?

N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 802.45 g/mol, XLogP of 9.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 3363296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).