(5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate

C47H60F3NO5S — CID 3403707

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)OC2CC(C)CCC2C(C)C)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C47H60F3NO5S/c1-30(2)38-17-14-32(4)25-42(38)56-44(54)51(23-20-37-12-8-24-57-37)29-46(55)22-19-41-39-18-15-33(26-36(52)16-13-31(3)9-7-21-45(41,46)5)27-40(39)43(53)34-10-6-11-35(28-34)47(48,49)50/h6,8-12,15,18,24,27-28,30,32,36,38,41-42,52,55H,7,13-14,16-17,19-23,25-26,29H2,1-5H3
InChIKeyDWNADBABOBDJSB-UHFFFAOYSA-N
MW808.06 g/mol
LogP11.18
Rot. Bonds9

About (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate

(5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 3403707) has the molecular formula C47H60F3NO5S and a molecular weight of 808.06 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate
PubChem CID3403707
Molecular FormulaC47H60F3NO5S
Molecular Weight808.06 g/mol
Exact Mass807.41
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)OC2CC(C)CCC2C(C)C)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C47H60F3NO5S/c1-30(2)38-17-14-32(4)25-42(38)56-44(54)51(23-20-37-12-8-24-57-37)29-46(55)22-19-41-39-18-15-33(26-36(52)16-13-31(3)9-7-21-45(41,46)5)27-40(39)43(53)34-10-6-11-35(28-34)47(48,49)50/h6,8-12,15,18,24,27-28,30,32,36,38,41-42,52,55H,7,13-14,16-17,19-23,25-26,29H2,1-5H3
InChIKeyDWNADBABOBDJSB-UHFFFAOYSA-N
XLogP11.18
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.06
LogP ≤ 511.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate (CID 3403707) is (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)OC2CC(C)CCC2C(C)C)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate?
The InChIKey is DWNADBABOBDJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60F3NO5S/c1-30(2)38-17-14-32(4)25-42(38)56-44(54)51(23-20-37-12-8-24-57-37)29-46(55)22-19-41-39-18-15-33(26-36(52)16-13-31(3)9-7-21-45(41,46)5)27-40(39)43(53)34-10-6-11-35(28-34)47(48,49)50/h6,8-12,15,18,24,27-28,30,32,36,38,41-42,52,55H,7,13-14,16-17,19-23,25-26,29H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate?
(5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 808.06 g/mol, XLogP of 11.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 3403707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).