(5-methyl-2-propan-2-ylcyclohexyl) N-[(17-benzoyl-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

C46H61NO5S — CID 5072943

About (5-methyl-2-propan-2-ylcyclohexyl) N-[(17-benzoyl-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-benzoyl-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 5072943) has the molecular formula C46H61NO5S and a molecular weight of 740.06 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[(17-benzoyl-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-benzoyl-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: 5072943
• Molecular Formula: C46H61NO5S
• Molecular Weight: 740.06 g/mol
• Exact Mass: 739.43
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[(17-benzoyl-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)c2ccccc2)CC(O)CC1
• InChI: InChI=1S/C46H61NO5S/c1-31(2)38-19-16-33(4)27-42(38)52-44(50)47(25-22-37-14-10-26-53-37)30-46(51)24-21-41-39-20-17-34(29-40(39)43(49)35-12-7-6-8-13-35)28-36(48)18-15-32(3)11-9-23-45(41,46)5/h6-8,10-14,17,20,26,29,31,33,36,38,41-42,48,51H,9,15-16,18-19,21-25,27-28,30H2,1-5H3
• InChIKey: IZLPCBVLGZHYBC-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.06
LogP ≤ 5	10.16
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-benzoyl-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-benzoyl-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 5072943) is (5-methyl-2-propan-2-ylcyclohexyl) N-[(17-benzoyl-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-benzoyl-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-benzoyl-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)c2ccccc2)CC(O)CC1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[(17-benzoyl-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 IZLPCBVLGZHYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61NO5S/c1-31(2)38-19-16-33(4)27-42(38)52-44(50)47(25-22-37-14-10-26-53-37)30-46(51)24-21-41-39-20-17-34(29-40(39)43(49)35-12-7-6-8-13-35)28-36(48)18-15-32(3)11-9-23-45(41,46)5/h6-8,10-14,17,20,26,29,31,33,36,38,41-42,48,51H,9,15-16,18-19,21-25,27-28,30H2,1-5H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[(17-benzoyl-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-benzoyl-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 740.06 g/mol, XLogP of 10.16, 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-[(17-benzoyl-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 5072943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).