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

C47H61ClFNO5S — CID 4120984

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

(5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate (PubChem CID 4120984) has the molecular formula C47H61ClFNO5S and a molecular weight of 806.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate
• PubChem CID: 4120984
• Molecular Formula: C47H61ClFNO5S
• Molecular Weight: 806.52 g/mol
• Exact Mass: 805.39
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)C(=O)OC2CC(C)CCC2C(C)C)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C47H61ClFNO5S/c1-30(2)36-17-14-32(4)25-44(36)55-45(53)50(23-20-35-10-8-24-56-35)29-47(54)22-19-40-37-18-15-33(26-34(51)16-13-31(3)9-7-21-46(40,47)5)27-38(37)43(52)28-39-41(48)11-6-12-42(39)49/h6,8-12,15,18,24,27,30,32,34,36,40,44,51,54H,7,13-14,16-17,19-23,25-26,28-29H2,1-5H3
• InChIKey: YLMSGDVAWONSGG-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.52
LogP ≤ 5	11.15
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 (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate (CID 4120984) is (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate.

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

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 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]-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)Cc2c(F)cccc2Cl)CC(O)CC1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate?

The InChIKey is YLMSGDVAWONSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61ClFNO5S/c1-30(2)36-17-14-32(4)25-44(36)55-45(53)50(23-20-35-10-8-24-56-35)29-47(54)22-19-40-37-18-15-33(26-34(51)16-13-31(3)9-7-21-46(40,47)5)27-38(37)43(52)28-39-41(48)11-6-12-42(39)49/h6,8-12,15,18,24,27,30,32,34,36,40,44,51,54H,7,13-14,16-17,19-23,25-26,28-29H2,1-5H3.

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

(5-methyl-2-propan-2-ylcyclohexyl) 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]-N-(2-thiophen-2-ylethyl)carbamate has a molecular weight of 806.52 g/mol, XLogP of 11.15, 10 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-[[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]-N-(2-thiophen-2-ylethyl)carbamate is sourced from PubChem (CID 4120984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).