(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate

C47H60F3NO5S — CID 4083649

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(CCc2cccs2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C47H60F3NO5S/c1-29(2)35-12-11-30(3)24-37(35)56-41(54)51(22-16-34-10-7-23-57-34)28-45(55)19-15-39-43(45,5)18-14-38-42(4)17-13-33(52)26-44(42)20-21-46(38,39)36(27-44)40(53)31-8-6-9-32(25-31)47(48,49)50/h6-10,20-21,23,25,27,29-30,33,35,37-39,52,55H,11-19,22,24,26,28H2,1-5H3
InChIKeyNUMAZSAFXMUROX-UHFFFAOYSA-N
MW808.06 g/mol
LogP10.68
Rot. Bonds9

About (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 4083649) 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
PubChem CID4083649
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
SMILESCC1CCC(C(C)C)C(OC(=O)N(CCc2cccs2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)C1
InChIInChI=1S/C47H60F3NO5S/c1-29(2)35-12-11-30(3)24-37(35)56-41(54)51(22-16-34-10-7-23-57-34)28-45(55)19-15-39-43(45,5)18-14-38-42(4)17-13-33(52)26-44(42)20-21-46(38,39)36(27-44)40(53)31-8-6-9-32(25-31)47(48,49)50/h6-10,20-21,23,25,27,29-30,33,35,37-39,52,55H,11-19,22,24,26,28H2,1-5H3
InChIKeyNUMAZSAFXMUROX-UHFFFAOYSA-N
XLogP10.68
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 ≤ 510.68
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate (CID 4083649) is (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is CC1CCC(C(C)C)C(OC(=O)N(CCc2cccs2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate?
The InChIKey is NUMAZSAFXMUROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60F3NO5S/c1-29(2)35-12-11-30(3)24-37(35)56-41(54)51(22-16-34-10-7-23-57-34)28-45(55)19-15-39-43(45,5)18-14-38-42(4)17-13-33(52)26-44(42)20-21-46(38,39)36(27-44)40(53)31-8-6-9-32(25-31)47(48,49)50/h6-10,20-21,23,25,27,29-30,33,35,37-39,52,55H,11-19,22,24,26,28H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 808.06 g/mol, XLogP of 10.68, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 4083649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).