[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate

C47H60F3NO5S — CID 6728696

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 6728696) has the molecular formula C47H60F3NO5S and a molecular weight of 808.06 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate.

Molecular Properties

• Compound Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate
• PubChem CID: 6728696
• Molecular Formula: C47H60F3NO5S
• Molecular Weight: 808.06 g/mol
• Exact Mass: 807.41
• IUPAC Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate
• SMILES: CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1
• InChI: 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/t32-,36-,38+,41-,42-,45-,46+/m0/s1
• InChIKey: DWNADBABOBDJSB-LZHQQXMJSA-N
• XLogP: 11.18
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.06
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate?

The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate (CID 6728696) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate.

What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate?

The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)C(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)C[C@@H](O)CC1.

What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate?

The InChIKey is DWNADBABOBDJSB-LZHQQXMJSA-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/t32-,36-,38+,41-,42-,45-,46+/m0/s1.

What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate?

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-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 [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 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]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 6728696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).